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CAS 133099-09-9
PharmaCompass
  • Chemistry
CAS 133099-09-9
Also known as: 133099-09-9, 3-(s)-(1-cyano-1,1-diphenylmethyl)-1-tosylpyrrolidine, (s)-3-(1-cyano-1,1-diphenylmethyl)-1-tosylpyrrolidine, (s)-2,2-diphenyl-2-(1-tosylpyrrolidin-3-yl)acetonitrile, Ak-50669, 3-(s)-(+)-(1-cyano-1,1-diphenylmethyl)-1-tosylpyrrolidine
Molecular Formula
C25H24N2O2S
Molecular Weight
416.539  g/mol
InChI Key
XPQZNOFTICUMIN-HSZRJFAPSA-N

1 2D Structure

CAS 133099-09-9

2 Identification
2.1 Computed Descriptors
2.1.1 IUPAC Name
2-[(3S)-1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]-2,2-diphenylacetonitrile
2.1.2 InChI
InChI=1S/C25H24N2O2S/c1-20-12-14-24(15-13-20)30(28,29)27-17-16-23(18-27)25(19-26,21-8-4-2-5-9-21)22-10-6-3-7-11-22/h2-15,23H,16-18H2,1H3/t23-/m1/s1
2.1.3 InChI Key
XPQZNOFTICUMIN-HSZRJFAPSA-N
2.1.4 Canonical SMILES
CC1=CC=C(C=C1)S(=O)(=O)N2CCC(C2)C(C#N)(C3=CC=CC=C3)C4=CC=CC=C4
2.1.5 Isomeric SMILES
CC1=CC=C(C=C1)S(=O)(=O)N2CC[C@H](C2)C(C#N)(C3=CC=CC=C3)C4=CC=CC=C4
2.2 Synonyms
2.2.1 Depositor-Supplied Synonyms

1. 133099-09-9

2. 3-(s)-(1-cyano-1,1-diphenylmethyl)-1-tosylpyrrolidine

3. (s)-3-(1-cyano-1,1-diphenylmethyl)-1-tosylpyrrolidine

4. (s)-2,2-diphenyl-2-(1-tosylpyrrolidin-3-yl)acetonitrile

5. Ak-50669

6. 3-(s)-(+)-(1-cyano-1,1-diphenylmethyl)-1-tosylpyrrolidine

7. Q-101009

8. (s)-2,2-diphenyl-2-(1-tosyl-3-pyrrolidinyl)acetonitrile

9. (3s)-1-tosyl-alpha,alpha-diphenyl-3-pyrrolidineacetonitrile

10. 2-[(3s)-1-(4-methylbenzenesulfonyl)pyrrolidin-3-yl]-2,2-diphenylacetonitrile

11. Pubchem14793

12. Schembl3229344

13. Ctk8b4337

14. Ks-00001ebu

15. Dtxsid00628647

16. (s)-3-(1-cyano-1,1-d

17. Molport-020-008-078

18. Xpqznofticumin-hszrjfapsa-n

19. Cs-m0900

20. 6047aa

21. Anw-44717

22. Cc0084

23. Mfcd11616859

24. Zinc35653240

25. Akos015895850

26. Ac-8864

27. Aj-92023

28. Kb-63483

29. Ax8080931

30. St2404851

31. Tc-133462

32. Bg01404516

33. Bg01705096

34. Ft-0658048

35. St51053070

36. 099c099

37. I06-1426

38. (s)-3-(1-cyano-1,1-diphenylmethyl)-1-tosyloxypyrrolidine

39. 3-( S)-(1-cyano-1,1-diphenylmethyl)-1-tosylpyrrolidine

40. 3-(s)-(1-cayano-1,1-diphenylmethyl)-1-tosylpyrrolidine

41. (s)-diphenyl-[1-(toluene-4-sulfonyl)-pyrrolidin-3-yl]-acetonitrile

42. (3s)- 1-[(4-methylphenyl)sulfonyl]-diphenyl-3-pyrrolidineacetonitrile

43. (s)-3-(1-cyano-1,1-diphenylmethyl)-1-tosyloxypyrrolidine (darifenacin)

44. [(3s)-1-(4-methylbenzene-1-sulfonyl)pyrrolidin-3-yl](diphenyl)acetonitrile

2.3 Create Date
2007-12-05
3 Chemical and Physical Properties
Molecular Weight 416.539 g/mol
Molecular Formula C25H24N2O2S
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count4
Rotatable Bond Count5
Exact Mass416.156 g/mol
Monoisotopic Mass416.156 g/mol
Topological Polar Surface Area69.6 A^2
Heavy Atom Count30
Formal Charge0
Complexity696
Isotope Atom Count0
Defined Atom Stereocenter Count1
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently Bonded Unit Count1
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