3-(dimethylsulfamoyl)-5-({[2-(furan-2-yl)phenyl]methyl}amino)-N-[(1R)-1-(4-methoxyphenyl)ethyl]benzamide

• ChemBase ID: 396272
• Molecular Formular: C29H31N3O5S
• Molecular Mass: 533.63854
• Monoisotopic Mass: 533.19844211
• SMILES: S(=O)(=O)(c1cc(C(=O)N[C@@H](c2ccc(cc2)OC)C)cc(c1)NCc1c(c2occc2)cccc1)N(C)C
• Canonical SMILES: COc1ccc(cc1)[C@H](NC(=O)c1cc(NCc2ccccc2c2ccco2)cc(c1)S(=O)(=O)N(C)C)C
• InChI: InChI=1S/C29H31N3O5S/c1-20(21-11-13-25(36-4)14-12-21)31-29(33)23-16-24(18-26(17-23)38(34,35)32(2)3)30-19-22-8-5-6-9-27(22)28-10-7-15-37-28/h5-18,20,30H,19H2,1-4H3,(H,31,33)/t20-/m1/s1
• InChIKey: PLFWNJFHVROAMD-HXUWFJFHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(dimethylsulfamoyl)-5-({[2-(furan-2-yl)phenyl]methyl}amino)-N-[(1R)-1-(4-methoxyphenyl)ethyl]benzamide
• IUPAC Traditional name: 3-(dimethylsulfamoyl)-5-({[2-(furan-2-yl)phenyl]methyl}amino)-N-[(1R)-1-(4-methoxyphenyl)ethyl]benzamide
• Synonyms: 3-[(dimethylamino)sulfonyl]-5-{[2-(2-furyl)benzyl]amino}-N-[(1R)-1-(4-methoxyphenyl)ethyl]benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.229107
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 3.9889607
• LogD (pH = 7.4): 3.9890442
• Log P: 3.9890451
• Molar Refractivity: 149.8125 cm^3
• Polarizability: 58.290543 Å^3
• Polar Surface Area: 100.88 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 4.94
• LOG S: -7.19
• Polar Surface Area: 100.88 Å^2
• Rotatable Bonds: 8