N-Methyl-2-nitrobenzenesulfonamide

Introduction

CAS No. :	23530-40-7	MDL No. :	MFCD01115621
Formula :	C7H8N2O4S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	DLJPYODODWSDBI-UHFFFAOYSA-N
M.W :	216.21	Pubchem ID :	264906
Synonyms :

Physicochemical Properties

Num. heavy atoms :	14
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.14
Num. rotatable bonds :	3
Num. H-bond acceptors :	5.0
Num. H-bond donors :	1.0
Molar Refractivity :	51.16
TPSA :	100.37 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) :	-7.09 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.58
Log Po/w (XLOGP3) :	0.74
Log Po/w (WLOGP) :	1.58
Log Po/w (MLOGP) :	-0.39
Log Po/w (SILICOS-IT) :	-1.74
Consensus Log Po/w :	0.15

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.77
Solubility :	3.71 mg/ml ; 0.0171 mol/l
Class :	Very soluble
Log S (Ali) :	-2.43
Solubility :	0.809 mg/ml ; 0.00374 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.15
Solubility :	1.53 mg/ml ; 0.0071 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.34

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302	Packing Group:	N/A
GHS Pictogram:

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