N-tert-Butyl 4-Nitrophenylsulfonamide

Introduction

CAS No. :	49690-09-7	MDL No. :	MFCD00443679
Formula :	C10H14N2O4S	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	YVSUQTZCHSBFEN-UHFFFAOYSA-N
M.W :	258.29	Pubchem ID :	796974
Synonyms :

Physicochemical Properties

Num. heavy atoms :	17
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.4
Num. rotatable bonds :	4
Num. H-bond acceptors :	5.0
Num. H-bond donors :	1.0
Molar Refractivity :	65.62
TPSA :	100.37 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.67 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.63
Log Po/w (XLOGP3) :	1.7
Log Po/w (WLOGP) :	2.75
Log Po/w (MLOGP) :	0.57
Log Po/w (SILICOS-IT) :	-1.03
Consensus Log Po/w :	1.12

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.51
Solubility :	0.799 mg/ml ; 0.00309 mol/l
Class :	Soluble
Log S (Ali) :	-3.42
Solubility :	0.0975 mg/ml ; 0.000378 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.97
Solubility :	0.277 mg/ml ; 0.00107 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.42

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

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