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[ CAS No. 22952-32-5 ] {[proInfo.proName]}

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Chemical Structure| 22952-32-5
Chemical Structure| 22952-32-5
Structure of 22952-32-5 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 22952-32-5 ]

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Product Details of [ 22952-32-5 ]

CAS No. :22952-32-5 MDL No. :MFCD00052959
Formula : C7H6Cl2O3S Boiling Point : -
Linear Structure Formula :CH3OClC6H3SO2Cl InChI Key :FCJGLIMDVOTBLO-UHFFFAOYSA-N
M.W : 241.09 Pubchem ID :2734272
Synonyms :

Calculated chemistry of [ 22952-32-5 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 13
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.14
Num. rotatable bonds : 2
Num. H-bond acceptors : 3.0
Num. H-bond donors : 0.0
Molar Refractivity : 51.03
TPSA : 51.75 ?2

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : Yes
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -5.97 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.03
Log Po/w (XLOGP3) : 2.54
Log Po/w (WLOGP) : 3.36
Log Po/w (MLOGP) : 1.82
Log Po/w (SILICOS-IT) : 1.98
Consensus Log Po/w : 2.35

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.14
Solubility : 0.173 mg/ml ; 0.000717 mol/l
Class : Soluble
Log S (Ali) : -3.27
Solubility : 0.128 mg/ml ; 0.000532 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.69
Solubility : 0.0493 mg/ml ; 0.000205 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.15

Safety of [ 22952-32-5 ]

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

Application In Synthesis of [ 22952-32-5 ]

* 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 [ 22952-32-5 ]

[ 22952-32-5 ] Synthesis Path-Downstream   1~3

  • 1
  • [ 22952-32-5 ]
  • [ 33084-49-0 ]
  • 5-chloro-2-methoxy-N-(4-bromo-3-methyl-5-isoxazolyl)benzenesulfonamide [ No CAS ]
YieldReaction ConditionsOperation in experiment
61% EXAMPLE 49 5-Chloro- 2-methoxy-N-(4-bromo-3-methyl-5-isoxazolyl)benzenesulfonamide 5-Chloro-2-methoxy-N-(4-bromo-3-methyl-5-isoxazolyl)benzenesulfonamide was prepared from <strong>[33084-49-0]5-amino-4-bromo-3-methylisoxazole</strong> and 5-chloro-2-methoxybenzenesulfonyl chloride according to the procedures described in Example 5. The crude product was purified by recrystallization from ethyl acetate/hexanes to give a crystalline solid, m.p. 180-184 C., yield 61%.
  • 2
  • [ 22952-32-5 ]
  • [ 341988-36-1 ]
  • [ 928771-94-2 ]
YieldReaction ConditionsOperation in experiment
77% With pyridine; In dichloromethane; at 20℃; Step 2: A solution of <strong>[341988-36-1]2,3-dihydro-1H-indole-6-carboxylic acid methyl ester</strong> (1.34 g, 7.6 mmol) in dichloromethane (66 ml) and pyridine (1.6 ml) was treated with 5-chloro-2-methoxy-benzenesulfonyl chloride (1.83 g, 7.6 mmol, 1 equiv.). The mixture was stirred at room temperature overnight, then diluted with dichloromethane and washed with water. The organic phase was dried with Na2SO4 and evaporated. The residue was purified by flash chromatography (heptane/ethyl acetate gradient), yielding 1-(5-chloro-2-methoxy-benzenesulfonyl)-<strong>[341988-36-1]2,3-dihydro-1H-indole-6-carboxylic acid methyl ester</strong>, 2.2 g (77percent yield). MS (ISP): m/e=382.1 (M+H+.), deltaH (300 MHz; CDCl3) 7.99 (1H, d), 7.93 (1H, s), 7.61 (1H, d), 7.37 (1H, dd), 7.11 (1H, d), 6.77 (1H, d), 4.04 (2H, t), 3.83 (3H, s), 3.56 (3H, s), 3.02 (2H, t).
  • 3
  • [ 29608-05-7 ]
  • [ 22952-32-5 ]
  • 5-chloro-2-methoxy-N-(4-(piperidin-1-ylmethyl)phenyl)benzenesulfonamide [ No CAS ]
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