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    Imrecoxib

    ACTIVE PHARMA INGREDIENTS

    DEVELOPMENTS

    INTERMEDIATES

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    2D Structure
    Also known as: 395683-14-4, Bap-909, Chembl504535, Sgw6w5758v, 4-(4-(methylsulfonyl)phenyl)-1-propyl-3-(p-tolyl)-1h-pyrrol-2(5h)-one, 2h-pyrrol-2-one, 1,5-dihydro-3-(4-methylphenyl)-4-(4-(methylsulfonyl)phenyl)-1-propyl-
    Molecular Formula
    C21H23NO3S
    Molecular Weight
    369.5  g/mol
    InChI Key
    AXMZZGKKZDJGAZ-UHFFFAOYSA-N
    FDA UNII
    SGW6W5758V
    Imrecoxib has been used in trials studying the treatment of Knee Osteoarthritis.
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    4-(4-methylphenyl)-3-(4-methylsulfonylphenyl)-1-propyl-2H-pyrrol-5-one
    2.1.2 InChI
    InChI=1S/C21H23NO3S/c1-4-13-22-14-19(16-9-11-18(12-10-16)26(3,24)25)20(21(22)23)17-7-5-15(2)6-8-17/h5-12H,4,13-14H2,1-3H3
    2.1.3 InChI Key
    AXMZZGKKZDJGAZ-UHFFFAOYSA-N
    2.1.4 Canonical SMILES
    CCCN1CC(=C(C1=O)C2=CC=C(C=C2)C)C3=CC=C(C=C3)S(=O)(=O)C
    2.2 Other Identifiers
    2.2.1 UNII
    SGW6W5758V
    2.3 Synonyms
    2.3.1 Depositor-Supplied Synonyms

    1. 395683-14-4

    2. Bap-909

    3. Chembl504535

    4. Sgw6w5758v

    5. 4-(4-(methylsulfonyl)phenyl)-1-propyl-3-(p-tolyl)-1h-pyrrol-2(5h)-one

    6. 2h-pyrrol-2-one, 1,5-dihydro-3-(4-methylphenyl)-4-(4-(methylsulfonyl)phenyl)-1-propyl-

    7. Imricoxib

    8. Imrecoxib [who-dd]

    9. Unii-sgw6w5758v

    10. Schembl3034253

    11. Bdbm50293282

    12. 4-(4-methylphenyl)-3-(4-methylsulfonylphenyl)-1-propyl-2h-pyrrol-5-one

    13. Db12354

    14. Hy-114200

    15. Cs-0079499

    16. Q27289202

    2.4 Create Date
    2006-10-26
    3 Chemical and Physical Properties
    Molecular Weight 369.5 g/mol
    Molecular Formula C21H23NO3S
    XLogP33.1
    Hydrogen Bond Donor Count0
    Hydrogen Bond Acceptor Count3
    Rotatable Bond Count5
    Exact Mass369.13986477 g/mol
    Monoisotopic Mass369.13986477 g/mol
    Topological Polar Surface Area62.8 Ų
    Heavy Atom Count26
    Formal Charge0
    Complexity645
    Isotope Atom Count0
    Defined Atom Stereocenter Count0
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1