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    CAS-33045-52-2

    BUILDING BLOCK

    PharmaCompass
    Xls

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    2D Structure
    Also known as: 33045-52-2, Methyl 5-sulfamoyl-o-anisate, Methyl 5-(aminosulfonyl)-2-methoxybenzoate, 2-methoxy-5-sulfamoylbenzoic acid methyl ester, F8xva6kyt6, Benzoic acid, 5-(aminosulfonyl)-2-methoxy-, methyl ester
    Molecular Formula
    C9H11NO5S
    Molecular Weight
    245.25  g/mol
    InChI Key
    MKDYDRQLKPGNNU-UHFFFAOYSA-N
    FDA UNII
    F8XVA6KYT6
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    methyl 2-methoxy-5-sulfamoylbenzoate
    2.1.2 InChI
    InChI=1S/C9H11NO5S/c1-14-8-4-3-6(16(10,12)13)5-7(8)9(11)15-2/h3-5H,1-2H3,(H2,10,12,13)
    2.1.3 InChI Key
    MKDYDRQLKPGNNU-UHFFFAOYSA-N
    2.1.4 Canonical SMILES
    COC1=C(C=C(C=C1)S(=O)(=O)N)C(=O)OC
    2.2 Other Identifiers
    2.2.1 UNII
    F8XVA6KYT6
    2.3 Synonyms
    2.3.1 Depositor-Supplied Synonyms

    1. 33045-52-2

    2. Methyl 5-sulfamoyl-o-anisate

    3. Methyl 5-(aminosulfonyl)-2-methoxybenzoate

    4. 2-methoxy-5-sulfamoylbenzoic Acid Methyl Ester

    5. F8xva6kyt6

    6. Benzoic Acid, 5-(aminosulfonyl)-2-methoxy-, Methyl Ester

    7. Mfcd01317542

    8. Methyl 2-methoxy-5-sulphamoylbenzoate

    9. 5-(aminosulfonyl)-2-methoxy-benzoic Acid Methyl Ester

    10. Methyl 5-sulphamoyl-o-anisate

    11. Methyl2-methoxy-5-sulfamoylbenzoate

    12. 5-aminosulfonyl-2-methoxybenzoic Acid Methyl Ester

    13. Einecs 251-358-1

    14. Sulpiride Impurity B

    15. Sulpiride Ep Impurity B

    16. Unii-f8xva6kyt6

    17. 2-methoxy-5-sulfamoyl Methyl Benzoate

    18. Dsstox_cid_31507

    19. Dsstox_rid_97392

    20. Dsstox_gsid_57718

    21. Schembl330293

    22. Chembl3560556

    23. Dtxsid4057718

    24. Zinc403396

    25. Bcp24519

    26. Tox21_113746

    27. Bbl034810

    28. Stl416207

    29. Akos005216563

    30. Ab08554

    31. Cs-w012721

    32. Ps-7531

    33. Methyl 2-methoxy-5-aminosulfonylbenzoate

    34. Ncgc00253616-01

    35. 1285987-04-3

    36. Sy009661

    37. Sulpiride Impurity B [ep Impurity]

    38. Cas-33045-52-2

    39. Db-048323

    40. Methyl 2-methoxy-5-sulfamoylbenzoate, 98%

    41. 4-[(2-methyl-1-isopropyl-d6)pentyl]phenol

    42. Ft-0639077

    43. M1942

    44. F17051

    45. 2-methoxy-5-sulfamoyl Benzoic Acid Methyl Ester

    46. 045m522

    47. A821581

    48. Sr-01000944812

    49. Methyl 5-(aminosulphonyl)-2-methoxybenzoate

    50. Sr-01000944812-1

    51. W-106794

    52. 4-methoxy-3-(methoxycarbonyl)benzenesulfonamide

    53. 5-(aminosulfonyl)-2-methoxybenzoic Acid Methyl Ester

    54. Z17862399

    55. Sulpiride Impurity B, European Pharmacopoeia (ep) Reference Standard

    56. Sulpiride Intermediate: Methyl 2-methoxy-5-aminosulfonylbenzoate

    57. 1-(1,1,3,4,4-pentamethyltetralin-6-yl)ethanone;methyl 2-methoxy-5-sulfamoylbenzoate

    58. Methyl 2-methoxy-5-sulfamoylbenzoate; 4-methoxy-3-(methoxycarbonyl)benzenesulfonamide; 5-(aminosulfonyl)-2-methoxy-benzoic Acid Methyl Ester

    2.4 Create Date
    2005-08-08
    3 Chemical and Physical Properties
    Molecular Weight 245.25 g/mol
    Molecular Formula C9H11NO5S
    XLogP30.6
    Hydrogen Bond Donor Count1
    Hydrogen Bond Acceptor Count6
    Rotatable Bond Count4
    Exact Mass245.03579362 g/mol
    Monoisotopic Mass245.03579362 g/mol
    Topological Polar Surface Area104 Ų
    Heavy Atom Count16
    Formal Charge0
    Complexity347
    Isotope Atom Count0
    Defined Atom Stereocenter Count0
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1