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    CAS 116091-63-5

    BUILDING BLOCK

    PharmaCompass
    Xls

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    2D Structure
    Also known as: 116091-63-5, 5-acetonyl-2-methoxybenzene sulfonamide, 5-acetonyl-2-methoxybenzenesulfonamide, Benzenesulfonamide, 2-methoxy-5-(2-oxopropyl)-, 5-(2-oxypropyl)-2-methoxy benzene sulphonamide, 2-methoxy-5-(2-oxopropyl)benzene-1-sulfonamide
    Molecular Formula
    C10H13NO4S
    Molecular Weight
    243.28  g/mol
    InChI Key
    MQQJFLHZXQRKKJ-UHFFFAOYSA-N
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    2-methoxy-5-(2-oxopropyl)benzenesulfonamide
    2.1.2 InChI
    InChI=1S/C10H13NO4S/c1-7(12)5-8-3-4-9(15-2)10(6-8)16(11,13)14/h3-4,6H,5H2,1-2H3,(H2,11,13,14)
    2.1.3 InChI Key
    MQQJFLHZXQRKKJ-UHFFFAOYSA-N
    2.1.4 Canonical SMILES
    CC(=O)CC1=CC(=C(C=C1)OC)S(=O)(=O)N
    2.2 Synonyms
    2.2.1 Depositor-Supplied Synonyms

    1. 116091-63-5

    2. 5-acetonyl-2-methoxybenzene Sulfonamide

    3. 5-acetonyl-2-methoxybenzenesulfonamide

    4. Benzenesulfonamide, 2-methoxy-5-(2-oxopropyl)-

    5. 5-(2-oxypropyl)-2-methoxy Benzene Sulphonamide

    6. 2-methoxy-5-(2-oxopropyl)benzene-1-sulfonamide

    7. 2-methoxy-5-(2-oxo-propyl)benzenesulfonamide

    8. Mfcd07782136

    9. Nadifloxacin Api

    10. 2-methoxy-5-(2-oxopropyl)phenylsulfonamide

    11. Benzenesulfonamide,2-methoxy-5-(2-oxopropyl)-

    12. Ec 601-411-3

    13. Schembl48765

    14. Dtxsid60557085

    15. Act01905

    16. Bcp15013

    17. Zinc21986557

    18. Akos015837670

    19. Ac-5616

    20. Cs-w022283

    21. Ds-1761

    22. Sb30941

    23. Sy021405

    24. Db-041303

    25. Ft-0642827

    26. 2-methoxy-5-(2-oxo-propyl)-benzenesulfonamide

    27. 2-methoxy-5-(2-oxopropyl)-benzene Sulfonamide

    28. O10817

    29. 091m635

    30. A803554

    31. J-003381

    32. 2-methoxy-5-(2-oxo-propyl)benzenesulfonamide, Aldrichcpr

    2.3 Create Date
    2007-02-09
    3 Chemical and Physical Properties
    Molecular Weight 243.28 g/mol
    Molecular Formula C10H13NO4S
    XLogP30.1
    Hydrogen Bond Donor Count1
    Hydrogen Bond Acceptor Count5
    Rotatable Bond Count4
    Exact Mass243.05652907 g/mol
    Monoisotopic Mass243.05652907 g/mol
    Topological Polar Surface Area94.8 Ų
    Heavy Atom Count16
    Formal Charge0
    Complexity346
    Isotope Atom Count0
    Defined Atom Stereocenter Count0
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1