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

• ChemBase ID: 777738
• Molecular Formular: C26H29N3O5S
• Molecular Mass: 495.59056
• Monoisotopic Mass: 495.18279204
• SMILES: S(=O)(=O)(c1cc(C(=O)Nc2cc(OC)ccc2)cc(c1)NCc1c(OC)cccc1)N1CCCC1
• Canonical SMILES: COc1cccc(c1)NC(=O)c1cc(NCc2ccccc2OC)cc(c1)S(=O)(=O)N1CCCC1
• InChI: InChI=1S/C26H29N3O5S/c1-33-23-10-7-9-21(16-23)28-26(30)20-14-22(27-18-19-8-3-4-11-25(19)34-2)17-24(15-20)35(31,32)29-12-5-6-13-29/h3-4,7-11,14-17,27H,5-6,12-13,18H2,1-2H3,(H,28,30)
• InChIKey: JUIATCFRRMFOJB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.635803
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 3.4061565
• LogD (pH = 7.4): 3.4062166
• Log P: 3.4062197
• Molar Refractivity: 138.8166 cm^3
• Polarizability: 52.463818 Å^3
• Polar Surface Area: 96.97 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 4.09
• LOG S: -6.16
• Polar Surface Area: 96.97 Å^2
• Rotatable Bonds: 6