2-(Trifluoromethyl)benzenesulfonamide

Introduction

CAS No. :	1869-24-5	MDL No. :	MFCD00042420
Formula :	C7H6F3NO2S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	AFFPZJFLSDVZBV-UHFFFAOYSA-N
M.W :	225.19	Pubchem ID :	2778018
Synonyms :

Physicochemical Properties

Num. heavy atoms :	14
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.14
Num. rotatable bonds :	2
Num. H-bond acceptors :	6.0
Num. H-bond donors :	1.0
Molar Refractivity :	42.44
TPSA :	68.54 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.71 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.09
Log Po/w (XLOGP3) :	1.36
Log Po/w (WLOGP) :	3.59
Log Po/w (MLOGP) :	1.4
Log Po/w (SILICOS-IT) :	1.03
Consensus Log Po/w :	1.69

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.28
Solubility :	1.19 mg/ml ; 0.00527 mol/l
Class :	Soluble
Log S (Ali) :	-2.4
Solubility :	0.893 mg/ml ; 0.00396 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.86
Solubility :	0.312 mg/ml ; 0.00139 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.83

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H332-H335	Packing Group:	N/A
GHS Pictogram:

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