3-({1-[(E)-2-phenylethenesulfonyl]pyrrolidin-3-yl}methyl)benzamide

• ChemBase ID: 435147
• Molecular Formular: C20H22N2O3S
• Molecular Mass: 370.46528
• Monoisotopic Mass: 370.13511357
• SMILES: S(=O)(=O)(N1CC(Cc2cc(C(=O)N)ccc2)CC1)/C=C/c1ccccc1
• Canonical SMILES: NC(=O)c1cccc(c1)CC1CCN(C1)S(=O)(=O)/C=C/c1ccccc1
• InChI: InChI=1S/C20H22N2O3S/c21-20(23)19-8-4-7-17(14-19)13-18-9-11-22(15-18)26(24,25)12-10-16-5-2-1-3-6-16/h1-8,10,12,14,18H,9,11,13,15H2,(H2,21,23)/b12-10+
• InChIKey: UFMJDSCARFIUGX-ZRDIBKRKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-({1-[(E)-2-phenylethenesulfonyl]pyrrolidin-3-yl}methyl)benzamide
• IUPAC Traditional name: 3-({1-[(E)-2-phenylethenesulfonyl]pyrrolidin-3-yl}methyl)benzamide
• Synonyms: 3-[(1-{[(E)-2-phenylvinyl]sulfonyl}pyrrolidin-3-yl)methyl]benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.491275
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.447372
• LogD (pH = 7.4): 2.4473727
• Log P: 2.4473727
• Molar Refractivity: 103.5728 cm^3
• Polarizability: 40.052803 Å^3
• Polar Surface Area: 80.47 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.5
• LOG S: -4.04
• Polar Surface Area: 80.47 Å^2
• Rotatable Bonds: 5