N-(Butylcarbamoyl)-4-methylbenzenesulfonamide

Introduction

CAS No. :	64-77-7	MDL No. :	MFCD00027169
Formula :	C12H18N2O3S	Boiling Point :	-
Linear Structure Formula :	CH3C6H4SO2NHCONH(CH2)3CH3	InChI Key :	JLRGJRBPOGGCBT-UHFFFAOYSA-N
M.W :	270.35	Pubchem ID :	5505
Synonyms :	D 860;HLS 831;Tolbutamide, Artosin, Diabetol, Orinase;U-2043;NSC 87833;NSC 23813	Chemical Name :	N-(Butylcarbamoyl)-4-methylbenzenesulfonamide

Physicochemical Properties

Num. heavy atoms :	18
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.42
Num. rotatable bonds :	7
Num. H-bond acceptors :	3.0
Num. H-bond donors :	2.0
Molar Refractivity :	69.92
TPSA :	83.65 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) :	-6.29 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.54
Log Po/w (XLOGP3) :	2.34
Log Po/w (WLOGP) :	2.86
Log Po/w (MLOGP) :	1.21
Log Po/w (SILICOS-IT) :	1.08
Consensus Log Po/w :	1.81

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.78
Solubility :	0.454 mg/ml ; 0.00168 mol/l
Class :	Soluble
Log S (Ali) :	-3.74
Solubility :	0.0496 mg/ml ; 0.000184 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.36
Solubility :	0.0117 mg/ml ; 0.0000433 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.42

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

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