4-[2-({[2-hydroxy-5-(6-methoxypyridin-2-yl)phenyl]methyl}amino)ethyl]benzene-1-sulfonamide

• ChemBase ID: 635530
• Molecular Formular: C21H23N3O4S
• Molecular Mass: 413.49002
• Monoisotopic Mass: 413.14092723
• SMILES: S(=O)(=O)(c1ccc(cc1)CCNCc1cc(c2nc(OC)ccc2)ccc1O)N
• Canonical SMILES: COc1cccc(n1)c1ccc(c(c1)CNCCc1ccc(cc1)S(=O)(=O)N)O
• InChI: InChI=1S/C21H23N3O4S/c1-28-21-4-2-3-19(24-21)16-7-10-20(25)17(13-16)14-23-12-11-15-5-8-18(9-6-15)29(22,26)27/h2-10,13,23,25H,11-12,14H2,1H3,(H2,22,26,27)
• InChIKey: BQSRBDNBOBHEGO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[2-({[2-hydroxy-5-(6-methoxypyridin-2-yl)phenyl]methyl}amino)ethyl]benzene-1-sulfonamide
• IUPAC Traditional name: 4-[2-({[2-hydroxy-5-(6-methoxypyridin-2-yl)phenyl]methyl}amino)ethyl]benzenesulfonamide
• Synonyms: 4-(2-{[2-hydroxy-5-(6-methoxy-2-pyridinyl)benzyl]amino}ethyl)benzenesulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.698573
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): 0.123257056
• LogD (pH = 7.4): 1.5199153
• Log P: 1.9448717
• Molar Refractivity: 112.1964 cm^3
• Polarizability: 45.33406 Å^3
• Polar Surface Area: 114.54 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 3
• Log P: 2.31
• LOG S: -3.51
• Polar Surface Area: 114.54 Å^2
• Rotatable Bonds: 7