3-{[(2-fluorophenyl)methyl]amino}-N-[(4-methoxyphenyl)methyl]-5-(pyrrolidine-1-sulfonyl)benzamide

• ChemBase ID: 610873
• Molecular Formular: C26H28FN3O4S
• Molecular Mass: 497.5816232
• Monoisotopic Mass: 497.17845561
• SMILES: S(=O)(=O)(c1cc(C(=O)NCc2ccc(cc2)OC)cc(c1)NCc1c(F)cccc1)N1CCCC1
• Canonical SMILES: COc1ccc(cc1)CNC(=O)c1cc(NCc2ccccc2F)cc(c1)S(=O)(=O)N1CCCC1
• InChI: InChI=1S/C26H28FN3O4S/c1-34-23-10-8-19(9-11-23)17-29-26(31)21-14-22(28-18-20-6-2-3-7-25(20)27)16-24(15-21)35(32,33)30-12-4-5-13-30/h2-3,6-11,14-16,28H,4-5,12-13,17-18H2,1H3,(H,29,31)
• InChIKey: JVMSNLMULCIOFJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[(2-fluorophenyl)methyl]amino}-N-[(4-methoxyphenyl)methyl]-5-(pyrrolidine-1-sulfonyl)benzamide
• IUPAC Traditional name: 3-{[(2-fluorophenyl)methyl]amino}-N-[(4-methoxyphenyl)methyl]-5-(pyrrolidine-1-sulfonyl)benzamide
• Synonyms: 3-[(2-fluorobenzyl)amino]-N-(4-methoxybenzyl)-5-(1-pyrrolidinylsulfonyl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.123428
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 3.4134274
• LogD (pH = 7.4): 3.4134967
• Log P: 3.4134977
• Molar Refractivity: 135.624 cm^3
• Polarizability: 51.277718 Å^3
• Polar Surface Area: 87.74 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 4.44
• LOG S: -6.86
• Polar Surface Area: 87.74 Å^2
• Rotatable Bonds: 7