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    CAS 154127-42-1

    BUILDING BLOCK

    PharmaCompass
    Xls

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    2D Structure
    Also known as: 154127-42-1, Brinzolamide related compound a, (s)-3,4-dihydro-4-hydroxy-2-(3-methoxypropyl)-2h-thieno[3,2-e]-1,2-thiazine-6-sulfonamide 1,1-dioxide, (4s)-4-hydroxy-2-(3-methoxypropyl)-1,1-dioxo-3,4-dihydrothieno[3,2-e]thiazine-6-sulfonamide, Kch6847qc4, (s)-4-hydroxy-2-(3-methoxypropyl)-3,4-dihydro-2h-thieno[3,2-e][1,2]thiazine-6-sulfonamide1,1-dioxide
    Molecular Formula
    C10H16N2O6S3
    Molecular Weight
    356.4  g/mol
    InChI Key
    UHIWBQIWXWWDKT-MRVPVSSYSA-N
    FDA UNII
    KCH6847QC4
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    (4S)-4-hydroxy-2-(3-methoxypropyl)-1,1-dioxo-3,4-dihydrothieno[3,2-e]thiazine-6-sulfonamide
    2.1.2 InChI
    InChI=1S/C10H16N2O6S3/c1-18-4-2-3-12-6-8(13)7-5-9(20(11,14)15)19-10(7)21(12,16)17/h5,8,13H,2-4,6H2,1H3,(H2,11,14,15)/t8-/m1/s1
    2.1.3 InChI Key
    UHIWBQIWXWWDKT-MRVPVSSYSA-N
    2.1.4 Canonical SMILES
    COCCCN1CC(C2=C(S1(=O)=O)SC(=C2)S(=O)(=O)N)O
    2.1.5 Isomeric SMILES
    COCCCN1C[C@H](C2=C(S1(=O)=O)SC(=C2)S(=O)(=O)N)O
    2.2 Other Identifiers
    2.2.1 UNII
    KCH6847QC4
    2.3 Synonyms
    2.3.1 Depositor-Supplied Synonyms

    1. 154127-42-1

    2. Brinzolamide Related Compound A

    3. (s)-3,4-dihydro-4-hydroxy-2-(3-methoxypropyl)-2h-thieno[3,2-e]-1,2-thiazine-6-sulfonamide 1,1-dioxide

    4. (4s)-4-hydroxy-2-(3-methoxypropyl)-1,1-dioxo-3,4-dihydrothieno[3,2-e]thiazine-6-sulfonamide

    5. Kch6847qc4

    6. (s)-4-hydroxy-2-(3-methoxypropyl)-3,4-dihydro-2h-thieno[3,2-e][1,2]thiazine-6-sulfonamide1,1-dioxide

    7. (s)-3,4-dihydro-4-hydroxy-2-(2-methoxyethyl)-2h-thieno(3,2-e)-1,2-thiazine-6-sulfonamide-1,1-dioxide

    8. (s)-3,4-dihydro-4-hydroxy-2-(3-methoxypropyl)-2h-thieno(3,2-e)-1,2-thiazine-6-sulfonamide 1,1-dioxide

    9. (s)-4-hydroxy-2-(3-methoxypropyl)-3,4-dihydro-2h-thieno(3,2-e)(1,2)thiazine-6-sulfonamide 1,1-dioxide

    10. 2h-thieno(3,2-e)-1,2-thiazine-6-sulfonamide, 3,4-dihydro-4-hydroxy-2-(3-methoxypropyl)-, 1,1-dioxide, (4s)-

    11. 2h-thieno(3,2-e)-1,2-thiazine-6-sulfonamide, 3,4-dihydro-4-hydroxy-2-(3-methoxypropyl)-, 1,1-dioxide, (s)-

    12. 4-hydroxy-2-(3-methoxypropyl)-3,4-dihydro-2h-thieno(3,2-e)(1,2)thiazine-6-sulfonamide 1,1-dioxide, (s)-

    13. Unii-kch6847qc4

    14. (4s)-1,1-dioxide-3,4-dihydro-4-hydroxy-2-(3-methoxypropyl)-2h-thieno[3,2-e]-1,2-thiazine-6-sulfonamide

    15. S-3,4-dihydro-4-hydroxy-2-(3-methoxypropyl)2h-thieno[3,2-e]-1,2-thiazine-6-sulfonamide1,1-dioxide

    16. Schembl2631258

    17. Dtxsid30570261

    18. 4-hydroxy-2-(3-methoxypropyl)-3,4-dihydro-2h-thieno[3,2-e][1,2]thiazine-6-sulfonamide 1,1-dioxide

    19. Mfcd09033313

    20. Zinc22002682

    21. Akos015897318

    22. S12065

    23. (4s)-3,4-dihydro-4-hydroxy-2-(3-methoxypropyl)-2h-thieno[3,2-e]-1,2-thiazine-6-sulfonamide 1,1-dioxide

    24. Ac-22720

    25. As-18650

    26. Cid 15225314

    27. Cs-0085203

    28. 127d421

    29. J-502439

    30. (4s)-4-hydroxy-2-(3-methoxypropyl)-1,1-dioxo-1,2,3,4-tetrahydro-1lambda~6~-thieno[3,2-e][1,2]thiazine-6-sulfonamide

    31. (s)-2-(3-methoxypropyl)-3,4-dihydro-2h-thieno[3,2-e][1,2]thiazine-4-ol-6-sulfonamide-1,1- Dioxide

    32. (s)-2-(3-methoxypropyl)-3,4-dihydro-2h-thieno[3,2-e][1,2]thiazine-4-ol-6-sulfonamide-1,1-dioxide

    33. (s)-3,4-dihydro-4-hydroxy-2-(3-methoxypropyl)-2h-thieno[3,2-e]-1,2-thiazine-6-sulfonamide-1,1-dioxide

    34. (s)-4-hydroxy-2-(3-methoxypropyl)-3,4-dihydro-2h-thieno-[3,2-e][1,2]thiazine-6-sulfonamide 1,1-dioxide

    35. 3,4-dihydro-4(s)-hydroxy-2-(3-methoxypropyl)-2h-thieno[3,2-e]-1,2-thiazine-6-sulfonamide-1,1-dioxide

    2.4 Create Date
    2007-02-09
    3 Chemical and Physical Properties
    Molecular Weight 356.4 g/mol
    Molecular Formula C10H16N2O6S3
    XLogP3-0.9
    Hydrogen Bond Donor Count2
    Hydrogen Bond Acceptor Count9
    Rotatable Bond Count5
    Exact Mass356.01704976 g/mol
    Monoisotopic Mass356.01704976 g/mol
    Topological Polar Surface Area172 Ų
    Heavy Atom Count21
    Formal Charge0
    Complexity567
    Isotope Atom Count0
    Defined Atom Stereocenter Count1
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1