4-[2-({[2-(2-methylphenyl)-1,3-thiazol-5-yl]methyl}amino)ethyl]benzene-1-sulfonamide

• ChemBase ID: 862419
• Molecular Formular: C19H21N3O2S2
• Molecular Mass: 387.51894
• Monoisotopic Mass: 387.10751893
• SMILES: S(=O)(=O)(c1ccc(cc1)CCNCc1sc(nc1)c1c(C)cccc1)N
• Canonical SMILES: Cc1ccccc1c1ncc(s1)CNCCc1ccc(cc1)S(=O)(=O)N
• InChI: InChI=1S/C19H21N3O2S2/c1-14-4-2-3-5-18(14)19-22-13-16(25-19)12-21-11-10-15-6-8-17(9-7-15)26(20,23)24/h2-9,13,21H,10-12H2,1H3,(H2,20,23,24)
• InChIKey: JSOJWFJGFCGMGT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[2-({[2-(2-methylphenyl)-1,3-thiazol-5-yl]methyl}amino)ethyl]benzene-1-sulfonamide
• IUPAC Traditional name: 4-[2-({[2-(2-methylphenyl)-1,3-thiazol-5-yl]methyl}amino)ethyl]benzenesulfonamide
• Synonyms: 4-[2-({[2-(2-methylphenyl)-1,3-thiazol-5-yl]methyl}amino)ethyl]benzenesulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.423159
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.433466
• LogD (pH = 7.4): 1.8908771
• Log P: 3.3137956
• Molar Refractivity: 115.9668 cm^3
• Polarizability: 41.977592 Å^3
• Polar Surface Area: 85.08 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.41
• LOG S: -3.08
• Polar Surface Area: 85.08 Å^2
• Rotatable Bonds: 7