3-[(2-ethylbutyl)amino]-N-[3-(1H-imidazol-1-yl)propyl]-5-(phenylsulfamoyl)benzamide

• ChemBase ID: 727886
• Molecular Formular: C25H33N5O3S
• Molecular Mass: 483.62622
• Monoisotopic Mass: 483.23041094
• SMILES: S(=O)(=O)(c1cc(C(=O)NCCCn2cncc2)cc(c1)NCC(CC)CC)Nc1ccccc1
• Canonical SMILES: CCC(CNc1cc(cc(c1)S(=O)(=O)Nc1ccccc1)C(=O)NCCCn1ccnc1)CC
• InChI: InChI=1S/C25H33N5O3S/c1-3-20(4-2)18-28-23-15-21(25(31)27-11-8-13-30-14-12-26-19-30)16-24(17-23)34(32,33)29-22-9-6-5-7-10-22/h5-7,9-10,12,14-17,19-20,28-29H,3-4,8,11,13,18H2,1-2H3,(H,27,31)
• InChIKey: GFGHJEALQQQJGN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(2-ethylbutyl)amino]-N-[3-(1H-imidazol-1-yl)propyl]-5-(phenylsulfamoyl)benzamide
• IUPAC Traditional name: 3-[(2-ethylbutyl)amino]-N-[3-(imidazol-1-yl)propyl]-5-(phenylsulfamoyl)benzamide
• Synonyms: 3-(anilinosulfonyl)-5-[(2-ethylbutyl)amino]-N-[3-(1H-imidazol-1-yl)propyl]benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.7326655
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 2.5712311
• LogD (pH = 7.4): 2.8817098
• Log P: 2.8915722
• Molar Refractivity: 136.8112 cm^3
• Polarizability: 52.146343 Å^3
• Polar Surface Area: 105.12 Å^2
• Rotatable Bonds: 12
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: 4.25
• LOG S: -6.14
• Polar Surface Area: 105.12 Å^2
• Rotatable Bonds: 10