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133099-09-9 | 3-Pyrrolidineacetonitrile, 1-[(4-methylphenyl)sulfonyl]-α,α-diphenyl-, (3S)-
CAS No: 133099-09-9 Catalog No: AG001495 MDL No:MFCD11616859
Product Description
Catalog Number:
AG001495
Chemical Name:
3-Pyrrolidineacetonitrile, 1-[(4-methylphenyl)sulfonyl]-α,α-diphenyl-, (3S)-
CAS Number:
133099-09-9
Molecular Formula:
C25H24N2O2S
Molecular Weight:
416.5353
MDL Number:
MFCD11616859
IUPAC Name:
2-[(3S)-1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]-2,2-diphenylacetonitrile
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
InChI Key:
XPQZNOFTICUMIN-HSZRJFAPSA-N
SMILES:
N#CC(c1ccccc1)(c1ccccc1)[C@@H]1CCN(C1)S(=O)(=O)c1ccc(cc1)C
EC Number:
603-706-2
Properties
Complexity:
696
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
1
Defined Bond Stereocenter Count:
0
Exact Mass:
416.156g/mol
Formal Charge:
0
Heavy Atom Count:
30
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
416.539g/mol
Monoisotopic Mass:
416.156g/mol
Rotatable Bond Count:
5
Topological Polar Surface Area:
69.6A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
4.7
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