2,5-Dichloro-N-(2-methyl-4-nitrophenyl)benzenesulfonamide

Introduction

CAS No. :	108409-83-2	MDL No. :	MFCD01212888
Formula :	C13H10Cl2N2O4S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	AXNUEXXEQGQWPA-UHFFFAOYSA-N
M.W :	361.20	Pubchem ID :	3463933
Synonyms :		Chemical Name :	2,5-Dichloro-N-(2-methyl-4-nitrophenyl)benzenesulfonamide

Physicochemical Properties

Num. heavy atoms :	22
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.08
Num. rotatable bonds :	4
Num. H-bond acceptors :	4.0
Num. H-bond donors :	1.0
Molar Refractivity :	87.36
TPSA :	100.37 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-5.74 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.88
Log Po/w (XLOGP3) :	3.89
Log Po/w (WLOGP) :	4.9
Log Po/w (MLOGP) :	2.5
Log Po/w (SILICOS-IT) :	1.14
Consensus Log Po/w :	2.86

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.67
Solubility :	0.00773 mg/ml ; 0.0000214 mol/l
Class :	Moderately soluble
Log S (Ali) :	-5.7
Solubility :	0.000728 mg/ml ; 0.00000202 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-5.84
Solubility :	0.000518 mg/ml ; 0.00000144 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	2.71

Signal Word:	Danger	Class:	8
Precautionary Statements:	P264-P270-P280-P301+P312-P305+P351+P338-P310-P330-P501	UN#:	1759
Hazard Statements:	H302-H318	Packing Group:	Ⅲ
GHS Pictogram:

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