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CAS 133099-09-9
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

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
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