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    CAS 169280-56-2

    BUILDING BLOCK

    MARKET PLACE

    PharmaCompass
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    2D Structure
    Also known as: 169280-56-2, 4-amino-n-[(2r,3s)-3-amino-2-hydroxy-4-phenylbutyl]-n-(2-methylpropyl)benzenesulfonamide, 4-amino-n-[(2r,3s)-3-amino-2-hydroxy-4-phenylbutyl]-n-isobutylbenzene-1-sulfonamide, 65p19kz7jj, R-374699, 4-amino-n-((2r,3s)-3-amino-2-hydroxy-4-phenylbutyl)-n-(2-methylpropyl)benzenesulfonamide
    Molecular Formula
    C20H29N3O3S
    Molecular Weight
    391.5  g/mol
    InChI Key
    NUMJNKDUHFCFJO-VQTJNVASSA-N
    FDA UNII
    65P19KZ7JJ
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    4-amino-N-[(2R,3S)-3-amino-2-hydroxy-4-phenylbutyl]-N-(2-methylpropyl)benzenesulfonamide
    2.1.2 InChI
    InChI=1S/C20H29N3O3S/c1-15(2)13-23(27(25,26)18-10-8-17(21)9-11-18)14-20(24)19(22)12-16-6-4-3-5-7-16/h3-11,15,19-20,24H,12-14,21-22H2,1-2H3/t19-,20+/m0/s1
    2.1.3 InChI Key
    NUMJNKDUHFCFJO-VQTJNVASSA-N
    2.1.4 Canonical SMILES
    CC(C)CN(CC(C(CC1=CC=CC=C1)N)O)S(=O)(=O)C2=CC=C(C=C2)N
    2.1.5 Isomeric SMILES
    CC(C)CN(C[C@H]([C@H](CC1=CC=CC=C1)N)O)S(=O)(=O)C2=CC=C(C=C2)N
    2.2 Other Identifiers
    2.2.1 UNII
    65P19KZ7JJ
    2.3 Synonyms
    2.3.1 Depositor-Supplied Synonyms

    1. 169280-56-2

    2. 4-amino-n-[(2r,3s)-3-amino-2-hydroxy-4-phenylbutyl]-n-(2-methylpropyl)benzenesulfonamide

    3. 4-amino-n-[(2r,3s)-3-amino-2-hydroxy-4-phenylbutyl]-n-isobutylbenzene-1-sulfonamide

    4. 65p19kz7jj

    5. R-374699

    6. 4-amino-n-((2r,3s)-3-amino-2-hydroxy-4-phenylbutyl)-n-(2-methylpropyl)benzenesulfonamide

    7. 4-amino-n-((2r,3s)-3-amino-2-hydroxy-4-phenylbutyl)-n-isobutylbenzene-1-sulfonamide

    8. 4-amino-n-[(2r,3s)-3-amino-2-hydroxy-4-phenylbutyl]-n-isobutylbenzenesulfonamide

    9. Ec 458-140-7

    10. Unii-65p19kz7jj

    11. Schembl1051190

    12. Darunavir Metabolite M19

    13. Dtxsid40432427

    14. Amy39010

    15. Bcp08466

    16. Mfcd16251177

    17. Zinc34012170

    18. Akos015901571

    19. Benzenesulfonamide, 4-amino-n-((2r,3s)-3-amino-2-hydroxy-4-phenylbutyl)-n-(2-methylpropyl)-

    20. N-((2r,3s)-3-amino-2-hydroxy-4-phenylbutyl)-n-(2- Methylpropyl)-4-aminobenzenesulfonamide

    21. Ds-14175

    22. Cs-0021269

    23. O11158

    24. 280a562

    25. A854413

    26. R374699

    27. J-514438

    28. (2r,3s)-n-(3-amino-2-hydroxy-4-phenylbutyl)-n-isobutyl-4-amino-benzenesulfonamide

    29. 4-amino-n-((2r,3s)-3-amino-2-hydroxy-4-phenylbutyl)-n-(isobutyl)benzene Sulfonamide

    30. 4-amino-n-((2r,3s)-3-amino-2-hydroxy-4-phenylbutyl)-n-isobutylbenzene Sulfonamide

    31. 4-amino-n-(2r,3s)(3-amino-2-hydroxy-4-phenylbutyl)-n-isobutyl-benzene Sulfonamide

    32. 4-amino-n-(2r,3s)(3-amino-2-hydroxy-4-phenylbutyl)-n-isobutyl-benzenesulfonamide

    33. 4-amino-n-(2r,3s)(3-amino-2-hydroxy-4-phenylbutyl)-n-isobutylbenzenesulfonamide

    34. 4-amino-n-[(2r,3s)-3-amino-2-hydroxy-4-phenylbutyl]-n-isobutylbenzene-1-sulfonamidea

    2.4 Create Date
    2006-10-25
    3 Chemical and Physical Properties
    Molecular Weight 391.5 g/mol
    Molecular Formula C20H29N3O3S
    XLogP32.2
    Hydrogen Bond Donor Count3
    Hydrogen Bond Acceptor Count6
    Rotatable Bond Count9
    Exact Mass391.19296297 g/mol
    Monoisotopic Mass391.19296297 g/mol
    Topological Polar Surface Area118 Ų
    Heavy Atom Count27
    Formal Charge0
    Complexity521
    Isotope Atom Count0
    Defined Atom Stereocenter Count2
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1