2-Chloro-5-nitrobenzenesulfonamide

Introduction

CAS No. :	96-72-0	MDL No. :	MFCD00035780
Formula :	C6H5ClN2O4S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	ZAJALNCZCSSGJC-UHFFFAOYSA-N
M.W :	236.63	Pubchem ID :	66784
Synonyms :

Physicochemical Properties

Num. heavy atoms :	14
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.0
Num. rotatable bonds :	2
Num. H-bond acceptors :	5.0
Num. H-bond donors :	1.0
Molar Refractivity :	51.27
TPSA :	114.36 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-7.08 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.09
Log Po/w (XLOGP3) :	0.94
Log Po/w (WLOGP) :	1.98
Log Po/w (MLOGP) :	-0.12
Log Po/w (SILICOS-IT) :	-1.41
Consensus Log Po/w :	0.29

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.08
Solubility :	1.95 mg/ml ; 0.00823 mol/l
Class :	Soluble
Log S (Ali) :	-2.93
Solubility :	0.279 mg/ml ; 0.00118 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-1.97
Solubility :	2.55 mg/ml ; 0.0108 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.25

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P280	UN#:	N/A
Hazard Statements:	H317	Packing Group:	N/A
GHS Pictogram:

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