CAS 1159977-27-1

1 2D Structure

CAS 1159977-27-1

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

2-[(4-chloro-3-methylpyridin-2-yl)methylsulfonyl]-1H-benzimidazole

2.1.2 InChI

InChI=1S/C14H12ClN3O2S/c1-9-10(15)6-7-16-13(9)8-21(19,20)14-17-11-4-2-3-5-12(11)18-14/h2-7H,8H2,1H3,(H,17,18)

2.1.3 InChI Key

ACKATQAAEKWYKV-UHFFFAOYSA-N

2.1.4 Canonical SMILES

CC1=C(C=CN=C1CS(=O)(=O)C2=NC3=CC=CC=C3N2)Cl

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 1159977-27-1

2. 2-[(4-chloro-3-methylpyridin-2-yl)methylsulfonyl]-1h-benzimidazole

3. Schembl12898036

4. Dtxsid30675801

5. Zinc35643785

6. 2-[(4-chloro-3-methylpyridin-2-yl)methanesulfonyl]-1h-benzimidazole

2.3 Create Date

2010-07-26

3 Chemical and Physical Properties

Molecular Formula	C₁₄H₁₂ClN₃O₂S
Molecular Weight	321.8 g/mol
XLogP3	2.5
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	3
Exact Mass	321.0338755 g/mol
Monoisotopic Mass	321.0338755 g/mol
Topological Polar Surface Area	84.1 Å²
Heavy Atom Count	21
Formal Charge	0
Complexity	467
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

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