3-({[(2S,4S)-4-fluoropyrrolidin-2-yl]methyl}sulfamoyl)-N-phenylbenzamide

• ChemBase ID: 351190
• Molecular Formular: C18H20FN3O3S
• Molecular Mass: 377.4331032
• Monoisotopic Mass: 377.12094074
• SMILES: S(=O)(=O)(NC[C@H]1NC[C@H](C1)F)c1cc(C(=O)Nc2ccccc2)ccc1
• Canonical SMILES: F[C@@H]1CN[C@@H](C1)CNS(=O)(=O)c1cccc(c1)C(=O)Nc1ccccc1
• InChI: InChI=1S/C18H20FN3O3S/c19-14-10-16(20-11-14)12-21-26(24,25)17-8-4-5-13(9-17)18(23)22-15-6-2-1-3-7-15/h1-9,14,16,20-21H,10-12H2,(H,22,23)/t14-,16-/m0/s1
• InChIKey: VENNPWQTOHIDSW-HOCLYGCPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-({[(2S,4S)-4-fluoropyrrolidin-2-yl]methyl}sulfamoyl)-N-phenylbenzamide
• IUPAC Traditional name: 3-({[(2S,4S)-4-fluoropyrrolidin-2-yl]methyl}sulfamoyl)-N-phenylbenzamide
• Synonyms: 3-[({[(2S,4S)-4-fluoropyrrolidin-2-yl]methyl}amino)sulfonyl]-N-phenylbenzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.680589
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -0.96575916
• LogD (pH = 7.4): 0.7404546
• Log P: 1.5765781
• Molar Refractivity: 98.2075 cm^3
• Polarizability: 37.945004 Å^3
• Polar Surface Area: 87.3 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 1.66
• LOG S: -3.37
• Polar Surface Area: 87.3 Å^2
• Rotatable Bonds: 5