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    CAS 42137-88-2

    BUILDING BLOCK

    PharmaCompass
    Xls

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    2D Structure
    Also known as: 42137-88-2, N,n-bis(2-chloroethyl)-4-methylbenzenesulfonamide, N,n-bis(2-chloroethyl)-p-toluenesulphonamide, Mfcd00018944, N,n-bis(.beta.-chloroethyl)-p-toluenesulfonamide, Benzenesulfonamide, n,n-bis(2-chloroethyl)-4-methyl-
    Molecular Formula
    C11H15Cl2NO2S
    Molecular Weight
    296.2  g/mol
    InChI Key
    PTVBBIMKLOMGSY-UHFFFAOYSA-N
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    N,N-bis(2-chloroethyl)-4-methylbenzenesulfonamide
    2.1.2 InChI
    InChI=1S/C11H15Cl2NO2S/c1-10-2-4-11(5-3-10)17(15,16)14(8-6-12)9-7-13/h2-5H,6-9H2,1H3
    2.1.3 InChI Key
    PTVBBIMKLOMGSY-UHFFFAOYSA-N
    2.1.4 Canonical SMILES
    CC1=CC=C(C=C1)S(=O)(=O)N(CCCl)CCCl
    2.2 Synonyms
    2.2.1 Depositor-Supplied Synonyms

    1. 42137-88-2

    2. N,n-bis(2-chloroethyl)-4-methylbenzenesulfonamide

    3. N,n-bis(2-chloroethyl)-p-toluenesulphonamide

    4. Mfcd00018944

    5. N,n-bis(.beta.-chloroethyl)-p-toluenesulfonamide

    6. Benzenesulfonamide, N,n-bis(2-chloroethyl)-4-methyl-

    7. N,n-bis(2-chloroethyl)-p-toluenesulfonamide, Technical Grade 90per Cent

    8. Nsc49364

    9. Einecs 255-677-7

    10. Schembl398044

    11. Dtxsid20194970

    12. Zinc156537

    13. Act03803

    14. Amy24784

    15. Nsc 49364

    16. Nsc-49364

    17. Akos003348366

    18. Ds-4657

    19. Sb82577

    20. Angc-42137-88-2

    21. Db-050855

    22. B4059

    23. Cs-0153042

    24. Ft-0629408

    25. N,n-bis(2-chloroethyl)-4-toluenesulfonamide

    26. N,n-bis-(2-chloroethyl)-para-toluene Sulfonamide

    27. N,n-bis(2'-chloroethyl)-4-methylbenzenesulfonamide

    28. N,n-bis(2-chloroethyl)-4-methylbenzene Sulfonamide

    29. N,n-bis(2-chloroethyl)-4-methylbenzene Sulphonamide

    30. N,n-bis-(2-chloro-ethyl)-4-methyl-benzenesulfonamide

    2.3 Create Date
    2005-03-26
    3 Chemical and Physical Properties
    Molecular Weight 296.2 g/mol
    Molecular Formula C11H15Cl2NO2S
    XLogP32.6
    Hydrogen Bond Donor Count0
    Hydrogen Bond Acceptor Count3
    Rotatable Bond Count6
    Exact Mass295.0200553 g/mol
    Monoisotopic Mass295.0200553 g/mol
    Topological Polar Surface Area45.8 Ų
    Heavy Atom Count17
    Formal Charge0
    Complexity302
    Isotope Atom Count0
    Defined Atom Stereocenter Count0
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1