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

• ChemBase ID: 178773
• Molecular Formular: C25H24N2O2S
• Molecular Mass: 416.53526
• Monoisotopic Mass: 416.15584902
• SMILES: C1C(CN(C1)S(=O)(=O)c1ccc(cc1)C)C(c1ccccc1)(c1ccccc1)C#N
• Canonical SMILES: N#CC(c1ccccc1)(c1ccccc1)C1CCN(C1)S(=O)(=O)c1ccc(cc1)C
• 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
• InChIKey: XPQZNOFTICUMIN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[1-(4-methylbenzenesulfonyl)pyrrolidin-3-yl]-2,2-diphenylacetonitrile
• IUPAC Traditional name: 2-[1-(4-methylbenzenesulfonyl)pyrrolidin-3-yl]-2,2-diphenylacetonitrile
• Synonyms: 1-[(4-Methylphenyl)sulfonyl]-α,α-diphenyl-3-pyrrolidineacetonitrile; 1-Tosyl-α,α-diphenyl-3-pyrrolidineacetonitrile

Database IDs

• CAS Number: 133034-03-4
• PubChem SID: 164234683
• PubChem CID: 22340524

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.8597045
• LogD (pH = 7.4): 4.8597045
• Log P: 4.8597045
• Molar Refractivity: 130.0687 cm^3
• Polarizability: 46.71415 Å^3
• Polar Surface Area: 61.17 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Dichloromethane; Ethanol; Ethyl Acetate; Methanol
• Apperance: Pale Brown Solid