N-(2-{[3-(dimethylsulfamoyl)-5-{[(4-hydroxy-3,5-dimethylphenyl)methyl]amino}phenyl]formamido}ethyl)acetamide

• ChemBase ID: 656809
• Molecular Formular: C22H30N4O5S
• Molecular Mass: 462.5624
• Monoisotopic Mass: 462.19369108
• SMILES: S(=O)(=O)(c1cc(C(=O)NCCNC(=O)C)cc(c1)NCc1cc(c(c(c1)C)O)C)N(C)C
• Canonical SMILES: CC(=O)NCCNC(=O)c1cc(NCc2cc(C)c(c(c2)C)O)cc(c1)S(=O)(=O)N(C)C
• InChI: InChI=1S/C22H30N4O5S/c1-14-8-17(9-15(2)21(14)28)13-25-19-10-18(22(29)24-7-6-23-16(3)27)11-20(12-19)32(30,31)26(4)5/h8-12,25,28H,6-7,13H2,1-5H3,(H,23,27)(H,24,29)
• InChIKey: HINVGNSLMCEPDU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-{[3-(dimethylsulfamoyl)-5-{[(4-hydroxy-3,5-dimethylphenyl)methyl]amino}phenyl]formamido}ethyl)acetamide
• IUPAC Traditional name: N-(2-{[3-(dimethylsulfamoyl)-5-{[(4-hydroxy-3,5-dimethylphenyl)methyl]amino}phenyl]formamido}ethyl)acetamide
• Synonyms: N-[2-(acetylamino)ethyl]-3-[(dimethylamino)sulfonyl]-5-[(4-hydroxy-3,5-dimethylbenzyl)amino]benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.209192
• H Acceptors: 6
• H Donor: 4
• LogD (pH = 5.5): 1.0432384
• LogD (pH = 7.4): 1.0426656
• Log P: 1.0433366
• Molar Refractivity: 126.2477 cm^3
• Polarizability: 47.452194 Å^3
• Polar Surface Area: 127.84 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 4
• Log P: 1.41
• LOG S: -4.97
• Polar Surface Area: 127.84 Å^2
• Rotatable Bonds: 8