3-{[(3,5-dimethoxyphenyl)methyl]amino}-N-[(1S)-1-phenylethyl]-5-[(propan-2-yl)sulfamoyl]benzamide

• ChemBase ID: 408406
• Molecular Formular: C27H33N3O5S
• Molecular Mass: 511.63302
• Monoisotopic Mass: 511.21409217
• SMILES: S(=O)(=O)(c1cc(C(=O)N[C@H](c2ccccc2)C)cc(c1)NCc1cc(cc(c1)OC)OC)NC(C)C
• Canonical SMILES: COc1cc(CNc2cc(cc(c2)S(=O)(=O)NC(C)C)C(=O)N[C@H](c2ccccc2)C)cc(c1)OC
• InChI: InChI=1S/C27H33N3O5S/c1-18(2)30-36(32,33)26-14-22(27(31)29-19(3)21-9-7-6-8-10-21)13-23(15-26)28-17-20-11-24(34-4)16-25(12-20)35-5/h6-16,18-19,28,30H,17H2,1-5H3,(H,29,31)/t19-/m0/s1
• InChIKey: YMKQWMCDQDPQHL-IBGZPJMESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[(3,5-dimethoxyphenyl)methyl]amino}-N-[(1S)-1-phenylethyl]-5-[(propan-2-yl)sulfamoyl]benzamide
• IUPAC Traditional name: 3-{[(3,5-dimethoxyphenyl)methyl]amino}-5-(isopropylsulfamoyl)-N-[(1S)-1-phenylethyl]benzamide
• Synonyms: 3-[(3,5-dimethoxybenzyl)amino]-5-[(isopropylamino)sulfonyl]-N-[(1S)-1-phenylethyl]benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.939213
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): 3.673506
• LogD (pH = 7.4): 3.6724977
• Log P: 3.6736088
• Molar Refractivity: 143.0193 cm^3
• Polarizability: 54.844177 Å^3
• Polar Surface Area: 105.76 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 3
• Log P: 4.39
• LOG S: -6.39
• Polar Surface Area: 105.76 Å^2
• Rotatable Bonds: 7