CAS 139756-22-2

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2 End Use APIs
12 Related Intermediates

Chemistry

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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

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 Formula	C₁₇H₁₉ClN₄O₄S
Molecular Weight	410.9 g/mol
XLogP3	2.5
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	6
Rotatable Bond Count	6
Exact Mass	g/mol
Monoisotopic Mass	g/mol
Topological Polar Surface Area	111
Heavy Atom Count	27
Formal Charge	0
Complexity	696
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1