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    BUILDING BLOCK

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    Chemistry

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    Also known as: 944835-85-2, 2-((1h-indazol-6-yl)thio)-n-methylbenzamide, Axitinib impurity 8, 2-(1h-indazol-6-ylsulfanyl)-n-methylbenzamide, Benzamide, 2-(1h-indazol-6-ylthio)-n-methyl-, 2-(1h-indazol-6-ylthio)-n-methylbenzamide
    Molecular Formula
    C15H13N3OS
    Molecular Weight
    283.4  g/mol
    InChI Key
    JBFLDDCNCFRBIG-UHFFFAOYSA-N
    CAS 944835-85-2
    1 2D Structure

    CAS 944835-85-2

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    2-(1H-indazol-6-ylsulfanyl)-N-methylbenzamide
    2.1.2 InChI
    InChI=1S/C15H13N3OS/c1-16-15(19)12-4-2-3-5-14(12)20-11-7-6-10-9-17-18-13(10)8-11/h2-9H,1H3,(H,16,19)(H,17,18)
    2.1.3 InChI Key
    JBFLDDCNCFRBIG-UHFFFAOYSA-N
    2.1.4 Canonical SMILES
    CNC(=O)C1=CC=CC=C1SC2=CC3=C(C=C2)C=NN3
    2.2 Synonyms
    2.2.1 Depositor-Supplied Synonyms

    1. 944835-85-2

    2. 2-((1h-indazol-6-yl)thio)-n-methylbenzamide

    3. Axitinib Impurity 8

    4. 2-(1h-indazol-6-ylsulfanyl)-n-methylbenzamide

    5. Benzamide, 2-(1h-indazol-6-ylthio)-n-methyl-

    6. 2-(1h-indazol-6-ylthio)-n-methylbenzamide

    7. 2-(1h-indazol-6-ylthio)-n-methyl- Benzamide

    8. Schembl13446109

    9. Mfcd23104312

    10. Zinc34639527

    11. As-47073

    12. F11881

    2.3 Create Date
    2006-10-26
    3 Chemical and Physical Properties
    Molecular Weight 283.4 g/mol
    Molecular Formula C15H13N3OS
    XLogP32.9
    Hydrogen Bond Donor Count2
    Hydrogen Bond Acceptor Count3
    Rotatable Bond Count3
    Exact Mass283.07793322 g/mol
    Monoisotopic Mass283.07793322 g/mol
    Topological Polar Surface Area83.1 Ų
    Heavy Atom Count20
    Formal Charge0
    Complexity352
    Isotope Atom Count0
    Defined Atom Stereocenter Count0
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1

    BUILDING BLOCK

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