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

• ChemBase ID: 445646
• Molecular Formular: C25H33N5O4S
• Molecular Mass: 499.62562
• Monoisotopic Mass: 499.22532556
• SMILES: S(=O)(=O)(c1cc(C(=O)N[C@@H](c2ccc(cc2)OC)C)cc(c1)NCc1[nH]c(nc1C)CC)N(C)C
• Canonical SMILES: COc1ccc(cc1)[C@H](NC(=O)c1cc(NCc2[nH]c(nc2C)CC)cc(c1)S(=O)(=O)N(C)C)C
• InChI: InChI=1S/C25H33N5O4S/c1-7-24-27-17(3)23(29-24)15-26-20-12-19(13-22(14-20)35(32,33)30(4)5)25(31)28-16(2)18-8-10-21(34-6)11-9-18/h8-14,16,26H,7,15H2,1-6H3,(H,27,29)(H,28,31)/t16-/m1/s1
• InChIKey: WBFBXKFEOZUBDF-MRXNPFEDSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.027795
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): 0.8570134
• LogD (pH = 7.4): 1.9223709
• Log P: 2.038075
• Molar Refractivity: 138.7768 cm^3
• Polarizability: 52.686028 Å^3
• Polar Surface Area: 116.42 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 3
• Log P: 2.81
• LOG S: -6.61
• Polar Surface Area: 116.42 Å^2
• Rotatable Bonds: 7