N,N,2-Trimethyl-5-nitrobenzenesulfonamide

Introduction

CAS No. :	433695-36-4	MDL No. :	MFCD03039912
Formula :	C9H12N2O4S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	IFIUFCJFLGCQPH-UHFFFAOYSA-N
M.W :	244.27	Pubchem ID :	2921148
Synonyms :		Chemical Name :	N,N,2-Trimethyl-5-nitrobenzenesulfonamide

Physicochemical Properties

Num. heavy atoms :	16
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.33
Num. rotatable bonds :	3
Num. H-bond acceptors :	5.0
Num. H-bond donors :	0.0
Molar Refractivity :	61.03
TPSA :	91.58 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.9 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.73
Log Po/w (XLOGP3) :	1.26
Log Po/w (WLOGP) :	2.23
Log Po/w (MLOGP) :	0.26
Log Po/w (SILICOS-IT) :	-1.38
Consensus Log Po/w :	0.82

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.23
Solubility :	1.45 mg/ml ; 0.00592 mol/l
Class :	Soluble
Log S (Ali) :	-2.78
Solubility :	0.404 mg/ml ; 0.00165 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.21
Solubility :	1.51 mg/ml ; 0.00619 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.4

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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