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    Fluoromethane Sulfoanilide Hydrochloride

    ACTIVE PHARMA INGREDIENTS

    PharmaCompass
    Xls

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    2D Structure
    Also known as: (-)-garomefrin, Ns-49, 137431-02-8, Garomefrin, (-)-, D62l7ov01x, N-[3-[(1r)-2-amino-1-hydroxyethyl]-4-fluorophenyl]methanesulfonamide
    Molecular Formula
    C9H13FN2O3S
    Molecular Weight
    248.28  g/mol
    InChI Key
    XYLJNMCMDOOJRW-VIFPVBQESA-N
    FDA UNII
    D62L7OV01X
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    N-[3-[(1R)-2-amino-1-hydroxyethyl]-4-fluorophenyl]methanesulfonamide
    2.1.2 InChI
    InChI=1S/C9H13FN2O3S/c1-16(14,15)12-6-2-3-8(10)7(4-6)9(13)5-11/h2-4,9,12-13H,5,11H2,1H3/t9-/m0/s1
    2.1.3 InChI Key
    XYLJNMCMDOOJRW-VIFPVBQESA-N
    2.1.4 Canonical SMILES
    CS(=O)(=O)NC1=CC(=C(C=C1)F)C(CN)O
    2.1.5 Isomeric SMILES
    CS(=O)(=O)NC1=CC(=C(C=C1)F)[C@H](CN)O
    2.2 Other Identifiers
    2.2.1 UNII
    D62L7OV01X
    2.3 Synonyms
    2.3.1 MeSH Synonyms

    1. (r)-(-)-3'-(2-amino-1-hydroxyethyl)-4'-fluoromethane Sulfoanilide Hydrochloride

    2. 3'-(2-amino-1-hydroxyethyl)-4'-fluoromethanesulfonanilide

    3. Ns 49

    4. Ns-49

    5. Pno 49b

    6. Pno-49b

    7. Pno-49c

    2.3.2 Depositor-Supplied Synonyms

    1. (-)-garomefrin

    2. Ns-49

    3. 137431-02-8

    4. Garomefrin, (-)-

    5. D62l7ov01x

    6. N-[3-[(1r)-2-amino-1-hydroxyethyl]-4-fluorophenyl]methanesulfonamide

    7. Methanesulfonamide, N-(3-((1r)-2-amino-1-hydroxyethyl)-4-fluorophenyl)-

    8. N-{3-[(1r)-2-amino-1-hydroxyethyl]-4-fluorophenyl}methanesulfonamide

    9. Ns-49 (free Base)

    10. Unii-d62l7ov01x

    11. Gtpl481

    12. Chembl72958

    13. Schembl1982641

    14. Chebi:167667

    15. Bdbm50000215

    16. Q27088067

    17. (r)-(-)-3'-(2-amino-1-hydroxyethyl)-4'-fluoromethanesulfonanilide

    2.4 Create Date
    2006-10-25
    3 Chemical and Physical Properties
    Molecular Weight 248.28 g/mol
    Molecular Formula C9H13FN2O3S
    XLogP3-0.8
    Hydrogen Bond Donor Count3
    Hydrogen Bond Acceptor Count6
    Rotatable Bond Count4
    Exact Mass248.06309162 g/mol
    Monoisotopic Mass248.06309162 g/mol
    Topological Polar Surface Area101 Ų
    Heavy Atom Count16
    Formal Charge0
    Complexity317
    Isotope Atom Count0
    Defined Atom Stereocenter Count1
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1