4-Cyanobenzenesulfonyl chloride

Introduction

CAS No. :	49584-26-1	MDL No. :	MFCD00052337
Formula :	C7H4ClNO2S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	DBMFYTQPPBBKHI-UHFFFAOYSA-N
M.W :	201.63	Pubchem ID :	39497
Synonyms :

Physicochemical Properties

Num. heavy atoms :	12
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 :	44.24
TPSA :	66.31 Ų

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) :	-6.33 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.46
Log Po/w (XLOGP3) :	1.69
Log Po/w (WLOGP) :	2.57
Log Po/w (MLOGP) :	0.88
Log Po/w (SILICOS-IT) :	1.29
Consensus Log Po/w :	1.58

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.46
Solubility :	0.701 mg/ml ; 0.00348 mol/l
Class :	Soluble
Log S (Ali) :	-2.7
Solubility :	0.405 mg/ml ; 0.00201 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.03
Solubility :	0.188 mg/ml ; 0.000933 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.76

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

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