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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

CAS 139756-22-2
1 2D Structure

CAS 139756-22-2

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

BUILDING BLOCK

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