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[ CAS No. 349-88-2 ] {[proInfo.proName]}

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Chemical Structure| 349-88-2
Chemical Structure| 349-88-2
Structure of 349-88-2 * Storage: {[proInfo.prStorage]}

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Product Details of [ 349-88-2 ]

CAS No. :349-88-2 MDL No. :MFCD00007438
Formula : C6H4ClFO2S Boiling Point : No data available
Linear Structure Formula :- InChI Key :BFXHJFKKRGVUMU-UHFFFAOYSA-N
M.W : 194.61 Pubchem ID :9588
Synonyms :

Calculated chemistry of [ 349-88-2 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 11
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.0
Num. rotatable bonds : 1
Num. H-bond acceptors : 3.0
Num. H-bond donors : 0.0
Molar Refractivity : 39.48
TPSA : 42.52 ?2

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -6.04 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.66
Log Po/w (XLOGP3) : 2.04
Log Po/w (WLOGP) : 3.25
Log Po/w (MLOGP) : 1.95
Log Po/w (SILICOS-IT) : 1.77
Consensus Log Po/w : 2.13

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 1.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -2.67
Solubility : 0.417 mg/ml ; 0.00214 mol/l
Class : Soluble
Log S (Ali) : -2.56
Solubility : 0.535 mg/ml ; 0.00275 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.22
Solubility : 0.117 mg/ml ; 0.000601 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.77

Safety of [ 349-88-2 ]

Signal Word:Danger Class:8
Precautionary Statements:P260-P280-P303+P361+P353-P301+P330+P331-P304+P340+P310-P305+P351+P338+P310 UN#:3261
Hazard Statements:H314 Packing Group:Ⅱ
GHS Pictogram:

Application In Synthesis of [ 349-88-2 ]

* All experimental methods are cited from the reference, please refer to the original source for details. We do not guarantee the accuracy of the content in the reference.

  • Downstream synthetic route of [ 349-88-2 ]

[ 349-88-2 ] Synthesis Path-Downstream   1~10

  • 1
  • [ 349-88-2 ]
  • [ 192130-34-0 ]
  • [ 256943-83-6 ]
YieldReaction ConditionsOperation in experiment
77% With triethylamine; In tetrahydrofuran; water; 66-1) 1-[2-(4-Fluorobenzenesulfonylamino)ethyl]-4-(t-butoxycarbonyl)piperazine The 1-(2-aminoethyl)-4-(t-butoxycarbonyl)piperazine (2.01 g) obtained in Example 58 and 4-fluorobenzene sulfonylchloride (2.05 g) were dissolved in tetrahydrofuran (20 ml), and triethylamine (2.4 ml) was added thereto, and the mixture was stirred overnight at room temperature. Water (50 ml) was added to the reaction mixture which was then extracted with ethyl acetate, and the organic layer was washed with water, dried, and evaporated. The residue was purified by Cromatorex NH silica gel column chromatography (hexane/ethyl acetate system), whereby the title compound (2.61g, 77percent) was obtained as a colorless oil.
  • 2
  • [ 349-88-2 ]
  • [ 120-35-4 ]
  • 3-(4-Fluoro-benzenesulfonylamino)-4-methoxy-N-phenyl-benzamide [ No CAS ]
YieldReaction ConditionsOperation in experiment
Example 125 3-(4-Fluoro-benzenesulfonylamino)-4-methoxy-N-phenyl-benzamide Prepared according to the procedure described for Example 121 using 4-fluorobenzenesulfonyl chloride (2.14 g 10 mmol) and 3-amino-4-methoxy-N-phenyl-benzamide (2.43 g, 10.0 mmol) to afford the product (3.522 g); m.p. 209-211 C. Calculated for C20H17FN2O4S: C, 59.99; H, 4.28; N, 7.00. Found: C, 59.96; H, 4.24; N, 6.87.
  • 3
  • [ 214147-48-5 ]
  • [ 349-88-2 ]
  • N-(1-acetylpiperidin-4-yl)-4-fluorobenzenesulfonamide [ No CAS ]
YieldReaction ConditionsOperation in experiment
With N-ethyl-N,N-diisopropylamine; In dichloromethane; EXAMPLE 8 To a suspension of <strong>[214147-48-5]1-acetyl-4-aminopiperidine hydrochloride</strong> (715 mg) in dichloromethane (7 ml) were added diisopropylethylamine (1.83 ml) and a solution of 4-fluorobenzenesulfonyl chloride (0.83 mg) in dichloromethane (2 ml) at ambient temperature. After stirring for 6.5 hours, the reaction mixture was diluted with dichloromethane and washed with water, saturated aqueous sodium hydrogen carbonate, and brine. After drying with magnesium sulfate, the solvents were removed under reduced pressure. A residue was purified by column chromatography (silica gel 50 ml, dichloromethane:methanol=50:1 to 20:1). After rinse with diisopropyl ether, N-(1-acetylpiperidin-4-yl)-4-fluorobenzenesulfonamide (859 mg) was obtained. NMR (DMSO-d6, delta): 1.21 (2H, m), 1.54 (2H, m), 1.94 (3H, s), 2.66 (1H, br t, J=10.8 Hz), 3.02 (1H, dt, J=2.9, 12.0 Hz), 3.22 (1H, m), 3.64 (1H, br d, J=14.0 Hz), 4.05 (1H, br d, J=13.2 Hz), 7.44 (2H, t, J=8.9 Hz), 7.8-8.0 (3H, m)
  • 4
  • [ 349-88-2 ]
  • [ 162167-97-7 ]
  • [ 1016539-00-6 ]
  • 5
  • [ 349-88-2 ]
  • [ 24629-25-2 ]
  • [ 635288-63-0 ]
  • 6
  • [ 1185265-51-3 ]
  • [ 349-88-2 ]
  • [ 350800-81-6 ]
  • [ 1185265-18-2 ]
YieldReaction ConditionsOperation in experiment
In pyridine; N-{6-[7-(2,2-Dimethyl-propionyl)-5H-pyrrolo[2,3-b]pyrazin-2-yl]-1H-indol-4-yl}-4-fluoro-benzenesulfonamide. Substituting N-(6-bromo-1H-indol-4-yl)-4-fluoro-benzenesulfonamide (prepared by treatment of <strong>[350800-81-6]6-bromo-1H-indol-4-ylamine</strong> with 4-fluoro-benzenesulfonyl chloride in pyridine) for 6-bromo-2,2-dimethyl-4H-benzo[1,4]oxazin-3-one. MP=295-297 C, (M+H)+=492.
  • 7
  • [ 349-88-2 ]
  • [ 350800-81-6 ]
  • [ 1185265-51-3 ]
YieldReaction ConditionsOperation in experiment
With pyridine; N-{6-[7-(2,2-Dimethyl-propionyl)-5H-pyrrolo[2,3-b]pyrazin-2-yl]-1H-indol-4-yl}-4-fluoro-benzenesulfonamide. Substituting N-(6-bromo-1H-indol-4-yl)-4-fluoro-benzenesulfonamide (prepared by treatment of <strong>[350800-81-6]6-bromo-1H-indol-4-ylamine</strong> with 4-fluoro-benzenesulfonyl chloride in pyridine) for 6-bromo-2,2-dimethyl-4H-benzo[1,4]oxazin-3-one. MP=295-297 C, (M+H)+=492.
  • 8
  • [ 349-88-2 ]
  • [ 104-85-8 ]
  • [ 530-46-1 ]
  • 9
  • [ 349-88-2 ]
  • [ 32202-61-2 ]
  • N-(2,3-dihydro-1H-inden-4-yl)-4-fluorobenzenesulfonamide [ No CAS ]
YieldReaction ConditionsOperation in experiment
97% With pyridine; at 0℃; for 2h;Inert atmosphere; General procedure: To an ice-cooled solution of the amine (20mmol) in pyridine (8mL) was slowly added the corresponding sulfonyl chloride (30mmol) in pyridine (6mL). The mixture was stirred at 0°C for 2h and allowed to reach room temperature. Water was added (100mL) and the solid was collected and recrystallized from MeOH:CH2Cl2.
  • 10
  • [ 349-88-2 ]
  • [ 105655-01-4 ]
  • 6-bromo-4-((4-fluorophenyl)sulfonyl)-3,4-dihydro-2H-benzo[b][1,4]oxazine [ No CAS ]
YieldReaction ConditionsOperation in experiment
81% With pyridine; In dichloromethane; at 20℃; for 4h; To a solution of <strong>[105655-01-4]6-bromo-3,4-dihydro-2H-benzo[b][1,4]oxazine</strong> (350 mg, 1.6 mmol) in dichloromethane (5 mL) was added pyridine (0.53 mL, 6.5 mmol) followed by 4-fluorobenzenesulfonyl chloride (0.38 g, 2.0 mmol). The reaction mixture was stirred at ambient temperature for 4 hours. Then, the reaction mixture was concentrated in vacuo to provide a residue, which was redissolved in ethyl acetate, washed with 1M hydrogen chloride, brine, dried with sodium sulfate, filtered and concentrated in vacuo to provide the crude product. The crude product was purified by column chromatography (eluting with a gradient of 0-30% ethyl acetate in hexanes) to provide the title compound (0.49 g, 81% yield).
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