N-Carbamoyl-4-methylbenzenesulfonamide

Introduction

CAS No. :	1694-06-0	MDL No. :	MFCD00196522
Formula :	C8H10N2O3S	Boiling Point :	-
Linear Structure Formula :	(CH3C6H4SO2)NHC(O)NH2	InChI Key :	RUTYWCZSEBLPAK-UHFFFAOYSA-N
M.W :	214.24	Pubchem ID :	74327
Synonyms :

Physicochemical Properties

Num. heavy atoms :	14
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.12
Num. rotatable bonds :	3
Num. H-bond acceptors :	3.0
Num. H-bond donors :	2.0
Molar Refractivity :	50.6
TPSA :	97.64 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) :	-7.15 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.63
Log Po/w (XLOGP3) :	0.64
Log Po/w (WLOGP) :	1.43
Log Po/w (MLOGP) :	0.02
Log Po/w (SILICOS-IT) :	-0.46
Consensus Log Po/w :	0.45

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.69
Solubility :	4.37 mg/ml ; 0.0204 mol/l
Class :	Very soluble
Log S (Ali) :	-2.27
Solubility :	1.16 mg/ml ; 0.00542 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.36
Solubility :	0.94 mg/ml ; 0.00439 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.03

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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