3-(dimethylsulfamoyl)-N-[3-(1H-imidazol-1-yl)propyl]-5-[(quinolin-8-ylmethyl)amino]benzamide

• ChemBase ID: 592102
• Molecular Formular: C25H28N6O3S
• Molecular Mass: 492.59322
• Monoisotopic Mass: 492.19435979
• SMILES: S(=O)(=O)(c1cc(C(=O)NCCCn2cncc2)cc(c1)NCc1c2ncccc2ccc1)N(C)C
• Canonical SMILES: O=C(c1cc(NCc2cccc3c2nccc3)cc(c1)S(=O)(=O)N(C)C)NCCCn1cncc1
• InChI: InChI=1S/C25H28N6O3S/c1-30(2)35(33,34)23-15-21(25(32)28-10-5-12-31-13-11-26-18-31)14-22(16-23)29-17-20-7-3-6-19-8-4-9-27-24(19)20/h3-4,6-9,11,13-16,18,29H,5,10,12,17H2,1-2H3,(H,28,32)
• InChIKey: GWRHYKBTQQQKHM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(dimethylsulfamoyl)-N-[3-(1H-imidazol-1-yl)propyl]-5-[(quinolin-8-ylmethyl)amino]benzamide
• IUPAC Traditional name: 3-(dimethylsulfamoyl)-N-[3-(imidazol-1-yl)propyl]-5-[(quinolin-8-ylmethyl)amino]benzamide
• Synonyms: 3-[(dimethylamino)sulfonyl]-N-[3-(1H-imidazol-1-yl)propyl]-5-[(8-quinolinylmethyl)amino]benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.13022
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 0.87270635
• LogD (pH = 7.4): 1.3538511
• Log P: 1.4227376
• Molar Refractivity: 137.518 cm^3
• Polarizability: 53.2314 Å^3
• Polar Surface Area: 109.22 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 2
• Log P: 1.92
• LOG S: -6.45
• Polar Surface Area: 109.22 Å^2
• Rotatable Bonds: 9