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Also known as: 133099-09-9, (s)-3-(1-cyano-1,1-diphenylmethyl)-1-tosylpyrrolidine, (s)-2,2-diphenyl-2-(1-tosylpyrrolidin-3-yl)acetonitrile, 2-[(3s)-1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]-2,2-diphenylacetonitrile, (3s)-1-tosyl-alpha,alpha-diphenyl-3-pyrrolidineacetonitrile, 3-(s)-(+)-(1-cyano-1,1-diphenylmethyl)-1-tosylpyrrolidine
Molecular Formula
C25H24N2O2S
Molecular Weight
416.5  g/mol
InChI Key
XPQZNOFTICUMIN-HSZRJFAPSA-N

CAS 133099-09-9
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. (s)-3-(1-cyano-1,1-diphenylmethyl)-1-tosylpyrrolidine

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

4. 2-[(3s)-1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]-2,2-diphenylacetonitrile

5. (3s)-1-tosyl-alpha,alpha-diphenyl-3-pyrrolidineacetonitrile

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

7. Schembl3229344

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

9. Dtxsid00628647

10. Cs-m0900

11. Mfcd11616859

12. Zinc35653240

13. Akos015895850

14. Ac-8864

15. Cs-13241

16. F15228

17. 099c099

18. A806555

19. Q-101009

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

21. [(3s)-1-(4-methylbenzene-1-sulfonyl)pyrrolidin-3-yl](diphenyl)acetonitrile

22. 3-pyrrolidineacetonitrile, 1-[(4-methylphenyl)sulfonyl]-alpha,alpha-diphenyl-, (3s)-

2.3 Create Date
2007-12-05
3 Chemical and Physical Properties
Molecular Weight 416.5 g/mol
Molecular Formula C25H24N2O2S
XLogP34.7
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count4
Rotatable Bond Count5
Exact Mass416.15584919 g/mol
Monoisotopic Mass416.15584919 g/mol
Topological Polar Surface Area69.6 Ų
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

BUILDING BLOCK

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