4-Amino-N-(5-methoxypyrimidin-2-yl)benzenesulfonamide

Introduction

CAS No. :	651-06-9	MDL No. :	MFCD00006067
Formula :	C11H12N4O3S	Boiling Point :	-
Linear Structure Formula :	NH2C6H4SO2NHC4N2H2OCH3	InChI Key :	GPTONYMQFTZPKC-UHFFFAOYSA-N
M.W :	280.30	Pubchem ID :	5326
Synonyms :	Sulfametoxydiazine;5-Methoxysulfadiazine;I-2586;Solfametossidiazina [DCIT];Sulfametoxipirimidine;SH 613;Sulfamethoxydiazine;NSC 683528;Bayrena	Chemical Name :	4-Amino-N-(5-methoxypyrimidin-2-yl)benzenesulfonamide

Physicochemical Properties

Num. heavy atoms :	19
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.09
Num. rotatable bonds :	4
Num. H-bond acceptors :	5.0
Num. H-bond donors :	2.0
Molar Refractivity :	70.04
TPSA :	115.58 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) :	-7.72 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.26
Log Po/w (XLOGP3) :	0.41
Log Po/w (WLOGP) :	1.77
Log Po/w (MLOGP) :	-0.84
Log Po/w (SILICOS-IT) :	-0.24
Consensus Log Po/w :	0.47

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.04
Solubility :	2.56 mg/ml ; 0.00913 mol/l
Class :	Soluble
Log S (Ali) :	-2.4
Solubility :	1.11 mg/ml ; 0.00395 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.91
Solubility :	0.0342 mg/ml ; 0.000122 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.56

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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