4-[({[2-(dimethylamino)-5,6,7-trimethoxyquinolin-3-yl]methyl}amino)methyl]benzene-1-sulfonamide

• ChemBase ID: 708223
• Molecular Formular: C22H28N4O5S
• Molecular Mass: 460.54652
• Monoisotopic Mass: 460.17804102
• SMILES: S(=O)(=O)(c1ccc(cc1)CNCc1c(nc2c(c(c(c(c2)OC)OC)OC)c1)N(C)C)N
• Canonical SMILES: COc1c(OC)c(OC)cc2c1cc(CNCc1ccc(cc1)S(=O)(=O)N)c(n2)N(C)C
• InChI: InChI=1S/C22H28N4O5S/c1-26(2)22-15(13-24-12-14-6-8-16(9-7-14)32(23,27)28)10-17-18(25-22)11-19(29-3)21(31-5)20(17)30-4/h6-11,24H,12-13H2,1-5H3,(H2,23,27,28)
• InChIKey: DPDCTNVIKXESOD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[({[2-(dimethylamino)-5,6,7-trimethoxyquinolin-3-yl]methyl}amino)methyl]benzene-1-sulfonamide
• IUPAC Traditional name: 4-[({[2-(dimethylamino)-5,6,7-trimethoxyquinolin-3-yl]methyl}amino)methyl]benzenesulfonamide
• Synonyms: 4-[({[2-(dimethylamino)-5,6,7-trimethoxy-3-quinolinyl]methyl}amino)methyl]benzenesulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.222184
• H Acceptors: 8
• H Donor: 2
• LogD (pH = 5.5): -0.5627579
• LogD (pH = 7.4): 1.351424
• Log P: 2.157651
• Molar Refractivity: 124.1295 cm^3
• Polarizability: 49.38335 Å^3
• Polar Surface Area: 116.01 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 8
• H Donor: 2
• Log P: 1.97
• LOG S: -3.57
• Polar Surface Area: 116.01 Å^2
• Rotatable Bonds: 5