N-[(4-methoxyphenyl)methyl]-3-(pyrrolidine-1-sulfonyl)-5-[(thiophen-2-ylmethyl)amino]benzamide

• ChemBase ID: 720056
• Molecular Formular: C24H27N3O4S2
• Molecular Mass: 485.61888
• Monoisotopic Mass: 485.14429836
• SMILES: S(=O)(=O)(c1cc(C(=O)NCc2ccc(cc2)OC)cc(c1)NCc1sccc1)N1CCCC1
• Canonical SMILES: COc1ccc(cc1)CNC(=O)c1cc(NCc2cccs2)cc(c1)S(=O)(=O)N1CCCC1
• InChI: InChI=1S/C24H27N3O4S2/c1-31-21-8-6-18(7-9-21)16-26-24(28)19-13-20(25-17-22-5-4-12-32-22)15-23(14-19)33(29,30)27-10-2-3-11-27/h4-9,12-15,25H,2-3,10-11,16-17H2,1H3,(H,26,28)
• InChIKey: YERHRHZKHSRVIY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(4-methoxyphenyl)methyl]-3-(pyrrolidine-1-sulfonyl)-5-[(thiophen-2-ylmethyl)amino]benzamide
• IUPAC Traditional name: N-[(4-methoxyphenyl)methyl]-3-(pyrrolidine-1-sulfonyl)-5-[(thiophen-2-ylmethyl)amino]benzamide
• Synonyms: N-(4-methoxybenzyl)-3-(1-pyrrolidinylsulfonyl)-5-[(2-thienylmethyl)amino]benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.122662
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 3.1836357
• LogD (pH = 7.4): 3.1836765
• Log P: 3.183677
• Molar Refractivity: 132.2975 cm^3
• Polarizability: 50.27449 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: 3.94
• LOG S: -6.57
• Polar Surface Area: 87.74 Å^2
• Rotatable Bonds: 7