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    Chemistry

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    Also known as: 1159977-27-1, 2-[(4-chloro-3-methylpyridin-2-yl)methylsulfonyl]-1h-benzimidazole, Schembl12898036, Dtxsid30675801, Zinc35643785, 2-[(4-chloro-3-methylpyridin-2-yl)methanesulfonyl]-1h-benzimidazole
    Molecular Formula
    C14H12ClN3O2S
    Molecular Weight
    321.8  g/mol
    InChI Key
    ACKATQAAEKWYKV-UHFFFAOYSA-N
    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 Weight 321.8 g/mol
    Molecular Formula C14H12ClN3O2S
    XLogP32.5
    Hydrogen Bond Donor Count1
    Hydrogen Bond Acceptor Count4
    Rotatable Bond Count3
    Exact Mass321.0338755 g/mol
    Monoisotopic Mass321.0338755 g/mol
    Topological Polar Surface Area84.1 Ų
    Heavy Atom Count21
    Formal Charge0
    Complexity467
    Isotope Atom Count0
    Defined Atom Stereocenter Count0
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1
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