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    Chemistry

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    Also known as: 112101-77-6, (s)-3-(4'-methoxy-3'-sulfonamidophenyl)-2-propylamine hydrochloride, (s)-3-(4 inverted exclamation mark -methoxy-3 inverted exclamation mark -sulfonamidophenyl)-2-propylamine hydrochloride
    Molecular Formula
    C10H17ClN2O3S
    Molecular Weight
    280.77  g/mol
    InChI Key
    KYRRNJIOCLALJQ-FJXQXJEOSA-N
    CAS 112101-77-6
    1 2D Structure

    CAS 112101-77-6

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    5-[(2S)-2-aminopropyl]-2-methoxybenzenesulfonamide;hydrochloride
    2.1.2 InChI
    InChI=1S/C10H16N2O3S.ClH/c1-7(11)5-8-3-4-9(15-2)10(6-8)16(12,13)14;/h3-4,6-7H,5,11H2,1-2H3,(H2,12,13,14);1H/t7-;/m0./s1
    2.1.3 InChI Key
    KYRRNJIOCLALJQ-FJXQXJEOSA-N
    2.1.4 Canonical SMILES
    CC(CC1=CC(=C(C=C1)OC)S(=O)(=O)N)N.Cl
    2.1.5 Isomeric SMILES
    C[C@@H](CC1=CC(=C(C=C1)OC)S(=O)(=O)N)N.Cl
    2.2 Synonyms
    2.2.1 Depositor-Supplied Synonyms

    1. 112101-77-6

    2. (s)-3-(4'-methoxy-3'-sulfonamidophenyl)-2-propylamine Hydrochloride

    3. (s)-3-(4 Inverted Exclamation Mark -methoxy-3 Inverted Exclamation Mark -sulfonamidophenyl)-2-propylamine Hydrochloride

    2.3 Create Date
    2007-02-08
    3 Chemical and Physical Properties
    Molecular Weight 280.77 g/mol
    Molecular Formula C10H17ClN2O3S
    Hydrogen Bond Donor Count3
    Hydrogen Bond Acceptor Count5
    Rotatable Bond Count4
    Exact Mass280.0648413 g/mol
    Monoisotopic Mass280.0648413 g/mol
    Topological Polar Surface Area104 Ų
    Heavy Atom Count17
    Formal Charge0
    Complexity313
    Isotope Atom Count0
    Defined Atom Stereocenter Count1
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count2

    BUILDING BLOCK

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