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    1192171-69-9

    DEVELOPMENTS

    PharmaCompass
    Xls

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    2D Structure
    Also known as: 1192171-69-9, Vonafexor [inn], Eyp001, Xg6dg6a1un, Vonafexor(plx007,eyp-001), 4-chloro-5-[4-(2,6-dichlorophenyl)sulfonylpiperazin-1-yl]-1-benzofuran-2-carboxylic acid
    Molecular Formula
    C19H15Cl3N2O5S
    Molecular Weight
    489.8  g/mol
    InChI Key
    XLGQSYUNOIJBNR-UHFFFAOYSA-N
    FDA UNII
    XG6DG6A1UN
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    4-chloro-5-[4-(2,6-dichlorophenyl)sulfonylpiperazin-1-yl]-1-benzofuran-2-carboxylic acid
    2.1.2 InChI
    InChI=1S/C19H15Cl3N2O5S/c20-12-2-1-3-13(21)18(12)30(27,28)24-8-6-23(7-9-24)14-4-5-15-11(17(14)22)10-16(29-15)19(25)26/h1-5,10H,6-9H2,(H,25,26)
    2.1.3 InChI Key
    XLGQSYUNOIJBNR-UHFFFAOYSA-N
    2.1.4 Canonical SMILES
    C1CN(CCN1C2=C(C3=C(C=C2)OC(=C3)C(=O)O)Cl)S(=O)(=O)C4=C(C=CC=C4Cl)Cl
    2.2 Other Identifiers
    2.2.1 UNII
    XG6DG6A1UN
    2.3 Synonyms
    2.3.1 Depositor-Supplied Synonyms

    1. 1192171-69-9

    2. Vonafexor [inn]

    3. Eyp001

    4. Xg6dg6a1un

    5. Vonafexor(plx007,eyp-001)

    6. 4-chloro-5-[4-(2,6-dichlorophenyl)sulfonylpiperazin-1-yl]-1-benzofuran-2-carboxylic Acid

    7. 2-benzofurancarboxylic Acid, 4-chloro-5-(4-((2,6-dichlorophenyl)sulfonyl)-1-piperazinyl)-

    8. 4-chloro-5-(4-((2,6-dichlorophenyl)sulfonyl)piperazin-1-yl)benzofuran-2-carboxylic Acid

    9. 2156704-25-3

    10. Pxl007

    11. Unii-xg6dg6a1un

    12. Eyp-001

    13. Vonafexor [who-dd]

    14. Plx007

    15. Schembl1893285

    16. Bcp33693

    17. Ex-a4037

    18. Akos040759412

    19. Eyp001;eyp 001;eyp-001

    20. Ac-36482

    21. Ms-29108

    22. Hy-109197

    23. Cs-0119143

    24. F94108

    2.4 Create Date
    2012-11-30
    3 Chemical and Physical Properties
    Molecular Weight 489.8 g/mol
    Molecular Formula C19H15Cl3N2O5S
    XLogP34.8
    Hydrogen Bond Donor Count1
    Hydrogen Bond Acceptor Count7
    Rotatable Bond Count4
    Exact Mass g/mol
    Monoisotopic Mass g/mol
    Topological Polar Surface Area99.4
    Heavy Atom Count30
    Formal Charge0
    Complexity733
    Isotope Atom Count0
    Defined Atom Stereocenter Count0
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1