N-[(4-fluorophenyl)methyl]-3-{[(3R)-pyrrolidin-3-yl]sulfamoyl}benzamide

• ChemBase ID: 757889
• Molecular Formular: C18H20FN3O3S
• Molecular Mass: 377.4331032
• Monoisotopic Mass: 377.12094074
• SMILES: S(=O)(=O)(N[C@@H]1CCNC1)c1cc(C(=O)NCc2ccc(F)cc2)ccc1
• Canonical SMILES: Fc1ccc(cc1)CNC(=O)c1cccc(c1)S(=O)(=O)N[C@H]1CNCC1
• InChI: InChI=1S/C18H20FN3O3S/c19-15-6-4-13(5-7-15)11-21-18(23)14-2-1-3-17(10-14)26(24,25)22-16-8-9-20-12-16/h1-7,10,16,20,22H,8-9,11-12H2,(H,21,23)/t16-/m1/s1
• InChIKey: MJPNHJQYUGWDFZ-MRXNPFEDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(4-fluorophenyl)methyl]-3-{[(3R)-pyrrolidin-3-yl]sulfamoyl}benzamide
• IUPAC Traditional name: N-[(4-fluorophenyl)methyl]-3-{[(3R)-pyrrolidin-3-yl]sulfamoyl}benzamide
• Synonyms: N-(4-fluorobenzyl)-3-{[(3R)-pyrrolidin-3-ylamino]sulfonyl}benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.143894
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -1.8746461
• LogD (pH = 7.4): -0.98758763
• Log P: 0.83050907
• Molar Refractivity: 97.2077 cm^3
• Polarizability: 37.73893 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: 1.97
• LOG S: -3.63
• Polar Surface Area: 87.3 Å^2
• Rotatable Bonds: 5