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    KB-0742

    DEVELOPMENTS

    DIGITAL CONTENT

    PharmaCompass
    Xls

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    2D Structure
    Also known as: 16017-63-3, 2-[4-(phenylsulfonyl)piperazino]-1-ethanol, 2-[4-(benzenesulfonyl)piperazin-1-yl]ethanol, 2-[4-(benzenesulfonyl)piperazin-1-yl]ethan-1-ol, 2-[4-(phenylsulfonyl)piperazin-1-yl]ethanol, Bas 00623072
    Molecular Formula
    C12H18N2O3S
    Molecular Weight
    270.35  g/mol
    InChI Key
    WUPAFAQQVCZXOD-UHFFFAOYSA-N
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    2-[4-(benzenesulfonyl)piperazin-1-yl]ethanol
    2.1.2 InChI
    InChI=1S/C12H18N2O3S/c15-11-10-13-6-8-14(9-7-13)18(16,17)12-4-2-1-3-5-12/h1-5,15H,6-11H2
    2.1.3 InChI Key
    WUPAFAQQVCZXOD-UHFFFAOYSA-N
    2.1.4 Canonical SMILES
    C1CN(CCN1CCO)S(=O)(=O)C2=CC=CC=C2
    2.2 Synonyms
    2.2.1 Depositor-Supplied Synonyms

    1. 16017-63-3

    2. 2-[4-(phenylsulfonyl)piperazino]-1-ethanol

    3. 2-[4-(benzenesulfonyl)piperazin-1-yl]ethanol

    4. 2-[4-(benzenesulfonyl)piperazin-1-yl]ethan-1-ol

    5. 2-[4-(phenylsulfonyl)piperazin-1-yl]ethanol

    6. Bas 00623072

    7. 2-(4-benzenesulfonyl-piperazin-1-yl)-ethanol

    8. 1-piperazineethanol, 4-(phenylsulfonyl)-

    9. Timtec1_002928

    10. 1-(2-hydroxyethyl)-4-(phenylsulfonyl)piperazine

    11. Oprea1_453562

    12. Oprea1_770905

    13. Mls001209462

    14. Chembl257075

    15. Schembl10979638

    16. Dtxsid60349927

    17. Hms1542f02

    18. Hms2836h13

    19. Mfcd01211968

    20. Stk049042

    21. Zinc19805488

    22. Akos002910098

    23. Smr000514808

    24. Cs-0156056

    25. Ft-0681155

    26. 2-[4-(phenylsulfonyl)-1-piperazinyl]ethanol

    27. D83850

    28. Ag-690/11632137

    29. Sr-01000325910

    30. J-505863

    31. Sr-01000325910-1

    32. Brd-k03331866-001-01-2

    2.3 Create Date
    2005-07-07
    3 Chemical and Physical Properties
    Molecular Weight 270.35 g/mol
    Molecular Formula C12H18N2O3S
    XLogP30.2
    Hydrogen Bond Donor Count1
    Hydrogen Bond Acceptor Count5
    Rotatable Bond Count4
    Exact Mass270.10381361 g/mol
    Monoisotopic Mass270.10381361 g/mol
    Topological Polar Surface Area69.2 Ų
    Heavy Atom Count18
    Formal Charge0
    Complexity339
    Isotope Atom Count0
    Defined Atom Stereocenter Count0
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1