1027345-08-9 4-Fluoro-3-((trifluoromethyl)sulfonyl)benzenesulfonamide

Introduction

CAS No. :	1027345-08-9	MDL No. :	MFCD16251392
Formula :	C7H5F4NO4S2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	JOESWBMGEGYULU-UHFFFAOYSA-N
M.W :	307.24	Pubchem ID :	25058452
Synonyms :

Physicochemical Properties

Num. heavy atoms :	18
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.14
Num. rotatable bonds :	3
Num. H-bond acceptors :	9.0
Num. H-bond donors :	1.0
Molar Refractivity :	50.68
TPSA :	111.06 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) :	-7.26 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.21
Log Po/w (XLOGP3) :	1.29
Log Po/w (WLOGP) :	4.61
Log Po/w (MLOGP) :	0.79
Log Po/w (SILICOS-IT) :	0.5
Consensus Log Po/w :	1.48

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.61
Solubility :	0.761 mg/ml ; 0.00248 mol/l
Class :	Soluble
Log S (Ali) :	-3.22
Solubility :	0.184 mg/ml ; 0.0006 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.04
Solubility :	0.28 mg/ml ; 0.00091 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.48

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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