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    CAS 26638-66-4

    BUILDING BLOCK

    PharmaCompass
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    2D Structure
    Also known as: 26638-66-4, 3,11-dichloro-6-methyl-6,11-dihydrodibenzo[c,f][1,2]thiazepine 5,5-dioxide, 3,11-dichloro-6,11-dihydro-6-methyl-5,5-dioxodibenzo[c,f][1,2]thiazepine, 3,11-dichloro-6-methyl-11h-benzo[c][2,1]benzothiazepine 5,5-dioxide, Dibenzo[c,f][1,2]thiazepine,3,11-dichloro-6,11-dihydro-6-methyl-,5,5-dioxide, Rac 3,11-dichloro-6,11-dihydro-6-methyl-dibenzo[c,f][1,2]thiazepine 5,5-dioxide
    Molecular Formula
    C14H11Cl2NO2S
    Molecular Weight
    328.2  g/mol
    InChI Key
    FHICZIHQHGRZLE-UHFFFAOYSA-N
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    3,11-dichloro-6-methyl-11H-benzo[c][2,1]benzothiazepine 5,5-dioxide
    2.1.2 InChI
    InChI=1S/C14H11Cl2NO2S/c1-17-12-5-3-2-4-10(12)14(16)11-7-6-9(15)8-13(11)20(17,18)19/h2-8,14H,1H3
    2.1.3 InChI Key
    FHICZIHQHGRZLE-UHFFFAOYSA-N
    2.1.4 Canonical SMILES
    CN1C2=CC=CC=C2C(C3=C(S1(=O)=O)C=C(C=C3)Cl)Cl
    2.2 Synonyms
    2.2.1 Depositor-Supplied Synonyms

    1. 26638-66-4

    2. 3,11-dichloro-6-methyl-6,11-dihydrodibenzo[c,f][1,2]thiazepine 5,5-dioxide

    3. 3,11-dichloro-6,11-dihydro-6-methyl-5,5-dioxodibenzo[c,f][1,2]thiazepine

    4. 3,11-dichloro-6-methyl-11h-benzo[c][2,1]benzothiazepine 5,5-dioxide

    5. Dibenzo[c,f][1,2]thiazepine,3,11-dichloro-6,11-dihydro-6-methyl-,5,5-dioxide

    6. Rac 3,11-dichloro-6,11-dihydro-6-methyl-dibenzo[c,f][1,2]thiazepine 5,5-dioxide

    7. 3,11-dichloro-6,11-dihydro-6-methyldibenzo(c,f)(1,2)thiazepine 5,5-dioxide

    8. Tianeptine Thiazepinyl Chloride Impurity

    9. Einecs 247-866-8

    10. 3,11-dichloro-6,11-dihydro-6-methyldibenzo[c,f][1,2]thiazepine5,5-dioxide

    11. Schembl6939270

    12. Dtxsid10949471

    13. Bcp30700

    14. Cs-d1747

    15. Ac-323

    16. Mfcd09029354

    17. Akos015889330

    18. As-33020

    19. Am20040056

    20. Ft-0655286

    21. A818541

    22. Q-100335

    23. 3,11-dichloro-6-methyl-6,11-dihydro-5h-5lambda~6~-dibenzo[c,f][1,2]thiazepine-5,5-dione

    24. 3,11-dichloro-6-methyl-6,11-dihydrodibenzo[c,f][1,2]thiazepine 5,5-dioxide, 95%

    25. 3,11-dichloro-6-methyl-6,11-dihydrodibenzo[c,f][1,2]thiazepine5,5-dioxide

    26. 3,11-dichloro-6,11-dihydro-5,5-dioxo-11-hydroxy-6-methyldibenzo[c,f][1,2]thiazepine

    27. 3,11-dichloro-6-methyl-11h-benzo[c][2,1]benzothiazepine 5,5-dioxide;3,11-dichloro-6-methyl-6,11-dihydrodibenzo[c,f][1,2]thiazepine 5,5-dioxide

    2.3 Create Date
    2007-02-08
    3 Chemical and Physical Properties
    Molecular Weight 328.2 g/mol
    Molecular Formula C14H11Cl2NO2S
    XLogP33.4
    Hydrogen Bond Donor Count0
    Hydrogen Bond Acceptor Count3
    Rotatable Bond Count0
    Exact Mass326.9887552 g/mol
    Monoisotopic Mass326.9887552 g/mol
    Topological Polar Surface Area45.8 Ų
    Heavy Atom Count20
    Formal Charge0
    Complexity464
    Isotope Atom Count0
    Defined Atom Stereocenter Count0
    Undefined Atom Stereocenter Count1
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1