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    Nitroso Sulphamethoxazole

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    2D Structure
    Also known as: 131549-85-4, 4-nitroso sulfamethoxazole, Nitrososulfamethoxazole, Nitroso sulphamethoxazole, Smx-no, N-(5-methyl-3-isoxazolyl)-4-nitrosobenzenesulfonamide
    Molecular Formula
    C10H9N3O4S
    Molecular Weight
    267.26  g/mol
    InChI Key
    GHNQGDUYHCZZPT-UHFFFAOYSA-N
    FDA UNII
    KK4E4D7F9Y
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    N-(5-methyl-1,2-oxazol-3-yl)-4-nitrosobenzenesulfonamide
    2.1.2 InChI
    InChI=1S/C10H9N3O4S/c1-7-6-10(12-17-7)13-18(15,16)9-4-2-8(11-14)3-5-9/h2-6H,1H3,(H,12,13)
    2.1.3 InChI Key
    GHNQGDUYHCZZPT-UHFFFAOYSA-N
    2.1.4 Canonical SMILES
    CC1=CC(=NO1)NS(=O)(=O)C2=CC=C(C=C2)N=O
    2.2 Other Identifiers
    2.2.1 UNII
    KK4E4D7F9Y
    2.3 Synonyms
    2.3.1 Depositor-Supplied Synonyms

    1. 131549-85-4

    2. 4-nitroso Sulfamethoxazole

    3. Nitrososulfamethoxazole

    4. Nitroso Sulphamethoxazole

    5. Smx-no

    6. N-(5-methyl-3-isoxazolyl)-4-nitrosobenzenesulfonamide

    7. N-(5-methyl-1,2-oxazol-3-yl)-4-nitrosobenzenesulfonamide

    8. 4-nitroso Sulfamethoxazole, > 90%

    9. Kk4e4d7f9y

    10. Benzenesulfonamide, N-(5-methyl-3-isoxazolyl)-4-nitroso-

    11. Chebi:53017

    12. N-(5-methylisoxazol-3-yl)-4-nitrosobenzenesulfonamide

    13. Epitope Id:115001

    14. Unii-kk4e4d7f9y

    15. Chembl3827762

    16. Dtxsid60157105

    17. Zinc5138878

    18. Akos030239892

    19. 4-nitroso Sulfamethoxazole, > 90per Cent

    20. Ft-0672999

    21. 4-nitrososulfamethoxazole, Analytical Standard

    22. C90154

    23. J-006022

    24. 4-nitroso-n-(5-methyl-3-isoxazolyl)benzenesulfonamide

    25. Q27123889

    26. N-(5-methyl-1,2-oxazol-3-yl)-4-nitrosobenzene-1-sulfonamide

    2.4 Create Date
    2005-08-08
    3 Chemical and Physical Properties
    Molecular Weight 267.26 g/mol
    Molecular Formula C10H9N3O4S
    XLogP30.9
    Hydrogen Bond Donor Count1
    Hydrogen Bond Acceptor Count7
    Rotatable Bond Count3
    Exact Mass267.03137695 g/mol
    Monoisotopic Mass267.03137695 g/mol
    Topological Polar Surface Area110 Ų
    Heavy Atom Count18
    Formal Charge0
    Complexity386
    Isotope Atom Count0
    Defined Atom Stereocenter Count0
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1
    4 Pharmacology and Biochemistry
    4.1 Metabolism/Metabolites

    4-Nitrososulfamethoxazole has known human metabolites that include [(2R)-2-[[(4S)-4-amino-4-carboxybutanoyl]amino]-3-(carboxymethylamino)-3-oxopropyl]sulfanyl-[4-[(5-methyl-1,2-oxazol-3-yl)sulfamoyl]phenyl]-oxoazanium.

    S73 | METXBIODB | Metabolite Reaction Database from BioTransformer | DOI:10.5281/zenodo.4056560