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

• ChemBase ID: 629083
• Molecular Formular: C26H29N3O5S
• Molecular Mass: 495.59056
• Monoisotopic Mass: 495.18279204
• SMILES: S(=O)(=O)(c1cc(C(=O)Nc2cc(OC)ccc2)cc(c1)NCc1cc(OC)ccc1)N1CCCC1
• Canonical SMILES: COc1cccc(c1)CNc1cc(cc(c1)S(=O)(=O)N1CCCC1)C(=O)Nc1cccc(c1)OC
• InChI: InChI=1S/C26H29N3O5S/c1-33-23-9-5-7-19(13-23)18-27-22-14-20(26(30)28-21-8-6-10-24(16-21)34-2)15-25(17-22)35(31,32)29-11-3-4-12-29/h5-10,13-17,27H,3-4,11-12,18H2,1-2H3,(H,28,30)
• InChIKey: JTPPVIZXMZFAFN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.63596
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 3.406142
• LogD (pH = 7.4): 3.4062164
• Log P: 3.4062197
• Molar Refractivity: 138.8166 cm^3
• Polarizability: 52.463615 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: -6.01
• Polar Surface Area: 96.97 Å^2
• Rotatable Bonds: 6