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[ CAS No. 55854-46-1 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
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Chemical Structure| 55854-46-1
Chemical Structure| 55854-46-1
Structure of 55854-46-1 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 55854-46-1 ]

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Product Citations

Product Details of [ 55854-46-1 ]

CAS No. :55854-46-1 MDL No. :MFCD00084909
Formula : C4H2BrClO2S2 Boiling Point : -
Linear Structure Formula :- InChI Key :WGYBIEOLAFYDEC-UHFFFAOYSA-N
M.W : 261.54 Pubchem ID :2733924
Synonyms :

Calculated chemistry of [ 55854-46-1 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 10
Num. arom. heavy atoms : 5
Fraction Csp3 : 0.0
Num. rotatable bonds : 1
Num. H-bond acceptors : 2.0
Num. H-bond donors : 0.0
Molar Refractivity : 45.1
TPSA : 70.76 ?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) : -5.78 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.69
Log Po/w (XLOGP3) : 2.98
Log Po/w (WLOGP) : 3.52
Log Po/w (MLOGP) : 1.26
Log Po/w (SILICOS-IT) : 2.91
Consensus Log Po/w : 2.47

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.64
Solubility : 0.0595 mg/ml ; 0.000228 mol/l
Class : Soluble
Log S (Ali) : -4.13
Solubility : 0.0194 mg/ml ; 0.0000742 mol/l
Class : Moderately soluble
Log S (SILICOS-IT) : -3.06
Solubility : 0.226 mg/ml ; 0.000865 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 0.0
Synthetic accessibility : 2.76

Safety of [ 55854-46-1 ]

Signal Word:Danger Class:8
Precautionary Statements:P280-P305+P351+P338-P310 UN#:3261
Hazard Statements:H314-H317 Packing Group:Ⅱ
GHS Pictogram:

Application In Synthesis of [ 55854-46-1 ]

* 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 [ 55854-46-1 ]

[ 55854-46-1 ] Synthesis Path-Downstream   1~4

  • 1
  • [ 55854-46-1 ]
  • [ 53595-65-6 ]
YieldReaction ConditionsOperation in experiment
76.66% With ammonia; In tetrahydrofuran; at -78℃; for 3h; To solution of 3, 5-dichlorothiophene-2-sulfonyl chloride (6.2 g, 23.70 mmol) in THF (10 mL), saturated ammonia solution in THF (60 mL) was added at -78 C. The solid precipitated out and evaporated to dryness and the crude triturated with pentane to obtain the title compound, lnt-B-2.15 (4.4 g, 76.66 %). LCMS ESI(-ve) (m/z): 240.0 (M-2).
68% With ammonia; In 1,4-dioxane; water monomer; at 0℃; for 0.5h; (143e) 5-Bromothiophene-2-sulfonamide 5-Bromothiophene-2-sulfonyl chloride (0.30 g, 1.2 mmol) was dissolved in 1,4-dioxane (2 mL). The resulting mixture was stirred at 0C, and 28% ammonia water (4 mL) was added thereto. The resulting mixture was stirred at 0C for 30 min. The reaction solvent was evaporated under reduced pressure, and water was added to the residue. After extraction with methylene chloride, the organic layer was washed with water and brine, and then dried with anhydrous magnesium sulfate. The solvent was evaporated under reduced pressure to obtain 0.19 g (yield: 68%) of a crude product of the title compound as a white solid. 1H-NMR (400 MHz, CDCl3) δ ppm: 7.42 (1H, m), 7.06 (1H, m), 5.02 (2H, s).
With ammonia; at 15℃; for 0.2h; To a solution of 5-bromothiophene-2-sulfonyl chloride (2 g, 7.65 mmol, 1 eq) in ammonia (1.95 g, 115 mmol, 1.92 mL, 15 eq). The mixture was stirred at 15 C for 0.2 hour. TLC (petroleum ether/EtOAc = 3/1) indicated 5-bromothiophene-2-sulfonyl chloride was consumed completely and new spot formed. The reaction mixture was concentrated under reduced pressure to give a residue. The mixture was dissolved in EtOAc (20 mL), and then strried at 20 C for 5 mins. The reaction mixture was filtered and the filtrate was concentrated under reduced pressure to give desired 5-bromothiophene-2-sulfonamide (1.5 g, crude) as a white solid.
With ammonia; at 15℃; for 0.2h; To a solution of 5-bromothiophene-2-sulfonyl chloride (2 g, 7.65 mmol, 1 eq) in ammonia (1.95 g, 115 mmol, 1.92 mL, 15 eq). The mixture was stirred at 15 C for 0.2 hour. TLC (petroleum ether/EtOAc = 3/1) indicated 5-bromothiophene-2-sulfonyl chloride was consumed completely and new spot formed. The reaction mixture was concentrated under reduced pressure to give a residue. The mixture was dissolved in EtOAc (20 mL), and then strried at 20 C for 5 mins. The reaction mixture was filtered and the filtrate was concentrated under reduced pressure to give desired 5-bromothiophene-2-sulfonamide (1.5 g, crude) as a white solid.

  • 2
  • [ 55854-46-1 ]
  • [ 24629-25-2 ]
  • 5-bromo-N-[(1S,2S)-1-(hydroxymethyl)-2-methylbutyl]-2-thiophenesulfonamide [ No CAS ]
  • 3
  • [ 55854-46-1 ]
  • [ 120068-37-3 ]
  • C16H5BrCl2F6N4O3S3 [ No CAS ]
  • 4
  • [ 55854-46-1 ]
  • [ 38226-86-7 ]
  • 5-hydroxy-2-(4-methoxyphenyl)-8,8-dimethyl-4-oxo-4,8,9,10-tetrahydropyrano[2,3-f]chromen-3-yl 5-bromothiophene-2-sulfonate [ No CAS ]
YieldReaction ConditionsOperation in experiment
88.6% With triethylamine; In dichloromethane; at 25℃; for 4h; General procedure: To a mechanically stirred suspension of suspension of 1 (0.21 g, 0.53 mmol) in 30 ml CH2Cl2 were added triethylamine (0.5 ml) and aromatic sulfonyl chloride (0.53 mmol) at 25 C for 4 h. The reaction process was detected by TLC method. Then, antagonized by dilute sodium hydroxide, extracted, and washed with ether and water, evaporated under vacuum. Finally, the mixture was recrys-tallizated from ethyl acetate , providing a total product yield of 65.4%-88.6 %.
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