1,1,1-Trifluoro-N-phenyl-N-((trifluoromethyl)sulfonyl)methanesulfonamide

Introduction

CAS No. :	37595-74-7	MDL No. :	MFCD00000404
Formula :	C8H5F6NO4S2	Boiling Point :	-
Linear Structure Formula :	C6H5N(O2SCF3)2	InChI Key :	DIOHEXPTUTVCNX-UHFFFAOYSA-N
M.W :	357.25	Pubchem ID :	142176
Synonyms :	N-Phenyltrifluoromethanesulfonimide	Chemical Name :	1,1,1-Trifluoro-N-phenyl-N-((trifluoromethyl)sulfonyl)methanesulfonamide

Physicochemical Properties

Num. heavy atoms :	21
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.25
Num. rotatable bonds :	5
Num. H-bond acceptors :	10.0
Num. H-bond donors :	0.0
Molar Refractivity :	58.96
TPSA :	88.28 Ų

Pharmacokinetics

GI absorption :	Low
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.31 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.8
Log Po/w (XLOGP3) :	3.06
Log Po/w (WLOGP) :	6.88
Log Po/w (MLOGP) :	0.44
Log Po/w (SILICOS-IT) :	0.55
Consensus Log Po/w :	2.55

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	1.0
Muegge :	0.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-3.86
Solubility :	0.0488 mg/ml ; 0.000137 mol/l
Class :	Soluble
Log S (Ali) :	-4.58
Solubility :	0.00939 mg/ml ; 0.0000263 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-3.31
Solubility :	0.174 mg/ml ; 0.000486 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.41

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P264-P280-P302+P352-P305+P351+P338-P332+P313-P337+P313-P362+P364	UN#:	N/A
Hazard Statements:	H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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