CAS 133099-09-9

1 2D Structure

2D Structure

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 Formula	C₂₅H₂₄N₂O₂S
Molecular Weight	416.5 g/mol
XLogP3	4.7
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	5
Exact Mass	416.15584919 g/mol
Monoisotopic Mass	416.15584919 g/mol
Topological Polar Surface Area	69.6 Å²
Heavy Atom Count	30
Formal Charge	0
Complexity	696
Isotope Atom Count	0
Defined Atom Stereocenter Count	1
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1

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