3-(methylsulfamoyl)-N-[3-(methylsulfanyl)phenyl]-5-[(quinolin-8-ylmethyl)amino]benzamide

• ChemBase ID: 391514
• Molecular Formular: C25H24N4O3S2
• Molecular Mass: 492.61306
• Monoisotopic Mass: 492.12898265
• SMILES: S(=O)(=O)(c1cc(C(=O)Nc2cc(SC)ccc2)cc(c1)NCc1c2ncccc2ccc1)NC
• Canonical SMILES: CSc1cccc(c1)NC(=O)c1cc(NCc2cccc3c2nccc3)cc(c1)S(=O)(=O)NC
• InChI: InChI=1S/C25H24N4O3S2/c1-26-34(31,32)23-13-19(25(30)29-20-9-4-10-22(14-20)33-2)12-21(15-23)28-16-18-7-3-6-17-8-5-11-27-24(17)18/h3-15,26,28H,16H2,1-2H3,(H,29,30)
• InChIKey: FVRRQYSKUIKTSJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(methylsulfamoyl)-N-[3-(methylsulfanyl)phenyl]-5-[(quinolin-8-ylmethyl)amino]benzamide
• IUPAC Traditional name: 3-(methylsulfamoyl)-N-[3-(methylsulfanyl)phenyl]-5-[(quinolin-8-ylmethyl)amino]benzamide
• Synonyms: 3-[(methylamino)sulfonyl]-N-[3-(methylthio)phenyl]-5-[(8-quinolinylmethyl)amino]benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.937381
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 3.8607597
• LogD (pH = 7.4): 3.8766246
• Log P: 3.8779604
• Molar Refractivity: 140.1327 cm^3
• Polarizability: 54.118866 Å^3
• Polar Surface Area: 100.19 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: 3.5
• LOG S: -6.67
• Polar Surface Area: 100.19 Å^2
• Rotatable Bonds: 6