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    CAS 100-90-3

    BUILDING BLOCK

    PharmaCompass
    Xls

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    2D Structure
    Also known as: 100-90-3, N-acetyl sulfamethazine, N4-acetylsulfamethazine, N-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]acetamide, Sulfamethazine-n4-acetyl, N-{4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl}acetamide
    Molecular Formula
    C14H16N4O3S
    Molecular Weight
    320.37  g/mol
    InChI Key
    LJKAKWDUZRJNPJ-UHFFFAOYSA-N
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    N-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]acetamide
    2.1.2 InChI
    InChI=1S/C14H16N4O3S/c1-9-8-10(2)16-14(15-9)18-22(20,21)13-6-4-12(5-7-13)17-11(3)19/h4-8H,1-3H3,(H,17,19)(H,15,16,18)
    2.1.3 InChI Key
    LJKAKWDUZRJNPJ-UHFFFAOYSA-N
    2.1.4 Canonical SMILES
    CC1=CC(=NC(=N1)NS(=O)(=O)C2=CC=C(C=C2)NC(=O)C)C
    2.2 Synonyms
    2.2.1 MeSH Synonyms

    1. N4-acetylsulfamethazine

    2. Na-smt Cpd

    2.2.2 Depositor-Supplied Synonyms

    1. 100-90-3

    2. N-acetyl Sulfamethazine

    3. N4-acetylsulfamethazine

    4. N-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]acetamide

    5. Sulfamethazine-n4-acetyl

    6. N-{4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl}acetamide

    7. N-(4-(n-(4,6-dimethylpyrimidin-2-yl)sulfamoyl)phenyl)acetamide

    8. Acetamide, N-[4-[[(4,6-dimethyl-2-pyrimidinyl)amino]sulfonyl]phenyl]-

    9. N4-acetylsulfadimidine (n4-acetylsulfamethazine)

    10. Sulfamethazine-n4-acetyl 100 Microg/ml In Acetonitrile

    11. N-(4-(((4,6-dimethyl-2-pyrimidinyl)amino)sulfonyl)phenyl)acetamide

    12. N-[4-[[(4,6-dimethyl-2-pyrimidinyl)amino]sulfonyl]phenyl]acetamide

    13. N4-acetylsulfadimidine

    14. Acetamide, N-(4-(((4,6-dimethyl-2-pyrimidinyl)amino)sulfonyl)phenyl)-

    15. N4-acetylsulphamethazine

    16. Sulfamethazine, N-acetyl-

    17. Oprea1_117280

    18. Oprea1_341005

    19. Chebi:83457

    20. Zinc52440

    21. Dtxsid50142848

    22. Ccg-52979

    23. Stk100511

    24. Akos000486009

    25. Cs-0335783

    26. Ft-0661370

    27. J-000256

    28. Sr-01000642175-1

    29. Brd-k86116994-001-01-2

    30. Q27156841

    31. 4-acetylamino-n-(4,6-dimethyl-pyrimidin-2-yl)-benzenesulfonamide

    32. N~1~-(4-{[(4,6-dimethyl-2-pyrimidinyl)amino]sulfonyl}phenyl)acetamide

    2.3 Create Date
    2005-07-07
    3 Chemical and Physical Properties
    Molecular Weight 320.37 g/mol
    Molecular Formula C14H16N4O3S
    XLogP30.1
    Hydrogen Bond Donor Count2
    Hydrogen Bond Acceptor Count6
    Rotatable Bond Count4
    Exact Mass g/mol
    Monoisotopic Mass g/mol
    Topological Polar Surface Area109
    Heavy Atom Count22
    Formal Charge0
    Complexity473
    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 ATC Code

    J01EB03

    S66 | EAWAGTPS | Parent-Transformation Product Pairs from Eawag | DOI:10.5281/zenodo.3754448

    J01EB03

    S66 | EAWAGTPS | Parent-Transformation Product Pairs from Eawag | DOI:10.5281/zenodo.3754448