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    CAS 221615-75-4

    BUILDING BLOCK

    PharmaCompass
    Xls

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    2D Structure
    Also known as: 221615-75-4, 1-(6-methylpyridin-3-yl)-2-(4-methylsulfonylphenyl)ethanone, 1-(6-methylpyridin-3-yl)-2-[4-(methylsulfonyl)phenyl]ethanone, 2-(4-methanesulfonyl-phenyl)-1-(6-methyl-pyridin-3-yl)-ethanone, 2-(4-mesylphenyl)-1-(6-methylpyridin-3-yl)- ethan-1-one, Rcyjmcpv68
    Molecular Formula
    C15H15NO3S
    Molecular Weight
    289.4  g/mol
    InChI Key
    YBFHILNBYXCJKD-UHFFFAOYSA-N
    FDA UNII
    RCYJMCPV68
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    1-(6-methylpyridin-3-yl)-2-(4-methylsulfonylphenyl)ethanone
    2.1.2 InChI
    InChI=1S/C15H15NO3S/c1-11-3-6-13(10-16-11)15(17)9-12-4-7-14(8-5-12)20(2,18)19/h3-8,10H,9H2,1-2H3
    2.1.3 InChI Key
    YBFHILNBYXCJKD-UHFFFAOYSA-N
    2.1.4 Canonical SMILES
    CC1=NC=C(C=C1)C(=O)CC2=CC=C(C=C2)S(=O)(=O)C
    2.2 Other Identifiers
    2.2.1 UNII
    RCYJMCPV68
    2.3 Synonyms
    2.3.1 Depositor-Supplied Synonyms

    1. 221615-75-4

    2. 1-(6-methylpyridin-3-yl)-2-(4-methylsulfonylphenyl)ethanone

    3. 1-(6-methylpyridin-3-yl)-2-[4-(methylsulfonyl)phenyl]ethanone

    4. 2-(4-methanesulfonyl-phenyl)-1-(6-methyl-pyridin-3-yl)-ethanone

    5. 2-(4-mesylphenyl)-1-(6-methylpyridin-3-yl)- Ethan-1-one

    6. Rcyjmcpv68

    7. Ethanone, 1-(6-methyl-3-pyridinyl)-2-[4-(methylsulfonyl)phenyl]-

    8. Ketosulfone

    9. 1-(6-methyl-3-pyridinyl)-2-[4-(methylsulfonyl)phenyl]ethanone

    10. (ethanone,1-(6-methyl-3-pyridinyl)-2-[4-(methylsulfonyl)phenyl]- )

    11. Ethanone, 1-(6-methyl-3-pyridinyl)-2-(4-(methylsulfonyl)phenyl)-

    12. Etoricoxib Impurity D

    13. 3-(4-mesylphenylacetyl)-6-methylpyridine

    14. Unii-rcyjmcpv68

    15. Ec 606-942-4

    16. Schembl322719

    17. Amy401

    18. Dtxsid90432937

    19. 1-(6-methylpyridine-3-yl)-2-((4-methylsulfonyl)phenyl)ethanone

    20. Bcp10864

    21. Cs-b0765

    22. Wia61575

    23. 1-(6-methylpyridin-3-yl)-2-(4-(methylsulfonyl)phenyl)ethan-1-one

    24. 2-[4-(methanesulfonyl)phenyl]-1-(6-methylpyridin-3-yl)ethan-1-one

    25. Mfcd11110696

    26. Zinc34031531

    27. Akos016011204

    28. Ds-6392

    29. Ac-25856

    30. Ft-0698037

    31. 2-(4-mesylphenyl)-1-(6-methylpyridin-3-yl)ethan-1-one

    32. 1-(6-methyl-3-pyridinyl)-2-[4-(methylsulfonyl)phenyl]-ethanone

    33. 2-(4-mesylphenyl)-1-(6-methylpyridin-3-yl)-ethan-1-one

    2.4 Create Date
    2006-10-25
    3 Chemical and Physical Properties
    Molecular Weight 289.4 g/mol
    Molecular Formula C15H15NO3S
    XLogP31.8
    Hydrogen Bond Donor Count0
    Hydrogen Bond Acceptor Count4
    Rotatable Bond Count4
    Exact Mass289.07726451 g/mol
    Monoisotopic Mass289.07726451 g/mol
    Topological Polar Surface Area72.5 Ų
    Heavy Atom Count20
    Formal Charge0
    Complexity433
    Isotope Atom Count0
    Defined Atom Stereocenter Count0
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1