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    CAS 1228779-96-1
    Also known as: 1228779-96-1, 3-nitro-4-((tetrahydro-2h-pyran-4-yl)methylamino)benzenesulfonamide, 3-nitro-4-[[(tetrahydro-2h-pyran-4-yl)methyl]amino]benzenesulfonamide, 5i2eu37urs, 3-nitro-4-(oxan-4-ylmethylamino)benzenesulfonamide, Mfcd28142285
    Molecular Formula
    C12H17N3O5S
    Molecular Weight
    315.35  g/mol
    InChI Key
    HNQRHNYBVWICKB-UHFFFAOYSA-N
    FDA UNII
    5I2EU37URS
    1 2D Structure

    CAS 1228779-96-1

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    3-nitro-4-(oxan-4-ylmethylamino)benzenesulfonamide
    2.1.2 InChI
    InChI=1S/C12H17N3O5S/c13-21(18,19)10-1-2-11(12(7-10)15(16)17)14-8-9-3-5-20-6-4-9/h1-2,7,9,14H,3-6,8H2,(H2,13,18,19)
    2.1.3 InChI Key
    HNQRHNYBVWICKB-UHFFFAOYSA-N
    2.1.4 Canonical SMILES
    C1COCCC1CNC2=C(C=C(C=C2)S(=O)(=O)N)[N+](=O)[O-]
    2.2 Other Identifiers
    2.2.1 UNII
    5I2EU37URS
    2.3 Synonyms
    2.3.1 Depositor-Supplied Synonyms

    1. 1228779-96-1

    2. 3-nitro-4-((tetrahydro-2h-pyran-4-yl)methylamino)benzenesulfonamide

    3. 3-nitro-4-[[(tetrahydro-2h-pyran-4-yl)methyl]amino]benzenesulfonamide

    4. 5i2eu37urs

    5. 3-nitro-4-(oxan-4-ylmethylamino)benzenesulfonamide

    6. Mfcd28142285

    7. 3-nitro-4-[(oxan-4-ylmethyl)amino]benzene-1-sulfonamide

    8. 3-nitro-4-[[(tetrahydropyran-4-yl)methyl]amino]benzenesulfonamide

    9. 3-nitro-4-(((tetrahydro-2h-pyran-4-yl) Methyl) Amino)benzenesulfonamide

    10. 3-nitro-4-(((tetrahydro-2h-pyran-4-yl) Methyl)amino) Benzene Sulfonamide

    11. Benzenesulfonamide, 3-nitro-4-(((tetrahydro-2h-pyran-4-yl)methyl)amino)-

    12. Benzenesulfonamide, 3-nitro-4-[[(tetrahydro-2h-pyran-4-yl)methyl]amino]-

    13. Unii-5i2eu37urs

    14. Schembl523815

    15. Bcp15140

    16. Zinc88267596

    17. Akos025396108

    18. Ds-8523

    19. Sb17744

    20. Da-25530

    21. Sy099616

    22. Cs-0010860

    23. Ft-0700759

    24. P14543

    25. 3-nitro-4-[(oxan-4-ylmethyl)amino]benzene-1-sulfonamide;thp-sulfonamide;abt-199 Intermedate3

    2.4 Create Date
    2012-08-08
    3 Chemical and Physical Properties
    Molecular Weight 315.35 g/mol
    Molecular Formula C12H17N3O5S
    XLogP31.4
    Hydrogen Bond Donor Count2
    Hydrogen Bond Acceptor Count7
    Rotatable Bond Count4
    Exact Mass315.08889182 g/mol
    Monoisotopic Mass315.08889182 g/mol
    Topological Polar Surface Area136 Ų
    Heavy Atom Count21
    Formal Charge0
    Complexity453
    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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