N-[(1R,2S)-2-phenylcyclopropyl]-3-(pyrrolidine-1-carbonyl)benzene-1-sulfonamide

• ChemBase ID: 484289
• Molecular Formular: C20H22N2O3S
• Molecular Mass: 370.46528
• Monoisotopic Mass: 370.13511357
• SMILES: S(=O)(=O)(N[C@H]1[C@@H](C1)c1ccccc1)c1cc(C(=O)N2CCCC2)ccc1
• Canonical SMILES: O=C(c1cccc(c1)S(=O)(=O)N[C@@H]1C[C@H]1c1ccccc1)N1CCCC1
• InChI: InChI=1S/C20H22N2O3S/c23-20(22-11-4-5-12-22)16-9-6-10-17(13-16)26(24,25)21-19-14-18(19)15-7-2-1-3-8-15/h1-3,6-10,13,18-19,21H,4-5,11-12,14H2/t18-,19+/m0/s1
• InChIKey: BLAWZLZTSNQFQW-RBUKOAKNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1R,2S)-2-phenylcyclopropyl]-3-(pyrrolidine-1-carbonyl)benzene-1-sulfonamide
• IUPAC Traditional name: N-[(1R,2S)-2-phenylcyclopropyl]-3-(pyrrolidine-1-carbonyl)benzenesulfonamide
• Synonyms: N-[(1R*,2S*)-2-phenylcyclopropyl]-3-(pyrrolidin-1-ylcarbonyl)benzenesulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.869376
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.4710674
• LogD (pH = 7.4): 2.4697807
• Log P: 2.4710839
• Molar Refractivity: 101.3032 cm^3
• Polarizability: 39.46136 Å^3
• Polar Surface Area: 66.48 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.9
• LOG S: -3.52
• Polar Surface Area: 66.48 Å^2
• Rotatable Bonds: 4