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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

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