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    CAS 139756-22-2

    BUILDING BLOCK

    PharmaCompass
    Xls

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    2D Structure
    Also known as: 139756-22-2, 4-ethoxy-3-(1-methyl-7-oxo-3-propyl-6,7-dihydro-1h-pyrazolo[4,3-d]pyrimidin-5-yl)benzene-1-sulfonyl chloride, Sildenafil chlorosulfonyl, Sildenafil chlorosulfonyl impurity, 2y70q28mle, 4-ethoxy-3-(1-methyl-7-oxo-3-propyl-6,7-dihydro-1h-pyrazolo-[4,3-d]pyrimidin-5-yl)benzene-1-sulfonyl chloride
    Molecular Formula
    C17H19ClN4O4S
    Molecular Weight
    410.9  g/mol
    InChI Key
    RVVOSOSBFSYZDM-UHFFFAOYSA-N
    FDA UNII
    2Y70Q28MLE
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    4-ethoxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,3-d]pyrimidin-5-yl)benzenesulfonyl chloride
    2.1.2 InChI
    InChI=1S/C17H19ClN4O4S/c1-4-6-12-14-15(22(3)21-12)17(23)20-16(19-14)11-9-10(27(18,24)25)7-8-13(11)26-5-2/h7-9H,4-6H2,1-3H3,(H,19,20,23)
    2.1.3 InChI Key
    RVVOSOSBFSYZDM-UHFFFAOYSA-N
    2.1.4 Canonical SMILES
    CCCC1=NN(C2=C1N=C(NC2=O)C3=C(C=CC(=C3)S(=O)(=O)Cl)OCC)C
    2.2 Other Identifiers
    2.2.1 UNII
    2Y70Q28MLE
    2.3 Synonyms
    2.3.1 Depositor-Supplied Synonyms

    1. 139756-22-2

    2. 4-ethoxy-3-(1-methyl-7-oxo-3-propyl-6,7-dihydro-1h-pyrazolo[4,3-d]pyrimidin-5-yl)benzene-1-sulfonyl Chloride

    3. Sildenafil Chlorosulfonyl

    4. Sildenafil Chlorosulfonyl Impurity

    5. 2y70q28mle

    6. 4-ethoxy-3-(1-methyl-7-oxo-3-propyl-6,7-dihydro-1h-pyrazolo-[4,3-d]pyrimidin-5-yl)benzene-1-sulfonyl Chloride

    7. 5-(5-chlorosulfonyl-2-ethoxyphenyl)-1-methyl-3-propyl-1,6-dihydro-7h-pyrazolo(4,3-d)pyrimidin-7-one

    8. 4-ethoxy-3-(1-methyl-7-oxo-3-propyl-4h-pyrazolo[4,3-d]pyrimidin-5-yl)benzenesulfonyl Chloride

    9. Benzenesulfonyl Chloride, 3-(4,7-dihydro-1-methyl-7-oxo-3-propyl-1h-pyrazolo(4,3-d)pyrimidin-5-yl)-4-ethoxy-

    10. Benzenesulfonyl Chloride, 3-(6,7-dihydro-1-methyl-7-oxo-3-propyl-1h-pyrazolo(4,3-d)pyrimidin-5-yl)-4-ethoxy-

    11. 4-ethoxy-3-(1-methyl-7-oxo-3-propyl-6h-pyrazolo[4,3-d]pyrimidin-5-yl)benzenesulfonyl Chloride

    12. Unii-2y70q28mle

    13. Sildenafil Chlorosulfonyl (5-(5-chlorosulfonyl-2-ethoxyphenyl)-1-methyl-3-propyl-1,6-dihydro-7h-pyrazolo[4,3-d]pyrimidin-7-one)

    14. Schembl1071

    15. Dtxsid00461096

    16. Mfcd09753597

    17. Zinc67665368

    18. Akos015999203

    19. Am84370

    20. 4-ethoxy-3-(1-methyl-7-oxo-3-propyl-6,7-dihydro-1h-pyrazolo[4,3-d]pyrimidin-5-yl)benzene-1-sulfonylchloride

    21. Ac-27032

    22. Bs-15366

    23. Cs-0152403

    24. Ft-0664954

    25. A885951

    26. J-007315

    27. Q27255792

    28. [3-(4,7-dihydro-1-methyl-7-oxo-3-propyl-1h-pyrazolo[4,3-d]pyrimidin-5-yl)-4-ethoxyphenyl] Sulfonyl Chloride

    29. 4-ethoxy-3-(1-methyl-7-oxo-3-propyl-4,7-dihydro-1h-pyrazolo[4,3-d]pyrimidin-5-yl)benzene-1-sulfonyl Chloride

    30. 5-[5-(chlorosulfonyl)-2-ethoxyphenyl]-1-methyl-3-propyl-1h-pyrazolo[4,3-d]pyrimidine-7(6h)-one

    31. 5-[5-(chlorosulfonyl)-2-ethoxyphenyl]-1-methyl-3-propyl-6,7dihydro-1h-pyrazolo[4,3-d]pyrimidin-7-one

    2.4 Create Date
    2019-01-15
    3 Chemical and Physical Properties
    Molecular Weight 410.9 g/mol
    Molecular Formula C17H19ClN4O4S
    XLogP32.5
    Hydrogen Bond Donor Count1
    Hydrogen Bond Acceptor Count6
    Rotatable Bond Count6
    Exact Mass g/mol
    Monoisotopic Mass g/mol
    Topological Polar Surface Area111
    Heavy Atom Count27
    Formal Charge0
    Complexity696
    Isotope Atom Count0
    Defined Atom Stereocenter Count0
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1