Vismodegib Impurity 7

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CAS Number

2117637-61-1

Synonyms

2-Chloro-4- (methylsulfonyl) -N- (3- (pyridin-2-yl) phenyl) benzamide

Molecular Formula

C19H15ClN2O3S

Molecular Weight

386.85

API Name

Vismodegib

Chemical Information

Vismodegib Impurity 28

CAS Number	2117637-61-1
PubChem CID	142392186
IUPAC Name	2-chloro-4-methylsulfonyl-N-(3-pyridin-2-ylphenyl)benzamide
Molecular Formula	C19H15ClN2O3S
Molecular Weight	386.9
XLogP	3.2
Topological Polar Surface Area	84.5
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	4
Heavy Atom Count	26
Formal Charge	0
Complexity	592

SMILES

CS(=O)(=O)C1=CC(=C(C=C1)C(=O)NC2=CC=CC(=C2)C3=CC=CC=N3)Cl

InChI

InChI=1S/C19H15ClN2O3S/c1-26(24,25)15-8-9-16(17(20)12-15)19(23)22-14-6-4-5-13(11-14)18-7-2-3-10-21-18/h2-12H,1H3,(H,22,23)

InChIKey

OUXYDUKPNZNNFE-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 2117637-61-1

CID: 142392186

Formula: C19H15ClN2O3S

MW: 386.9

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	386.9
XLogP3	3.2
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	4
Exact Mass	386.0491912
Monoisotopic Mass	386.0491912
Topological Polar Surface Area	84.5 Å²
Heavy Atom Count	26
Formal Charge	0
Complexity	592
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes