4-{[2-(2-methoxyphenyl)-1,3-thiazol-5-yl]methyl}piperazine-1-sulfonamide

• ChemBase ID: 464243
• Molecular Formular: C15H20N4O3S2
• Molecular Mass: 368.4743
• Monoisotopic Mass: 368.09768252
• SMILES: S(=O)(=O)(N1CCN(Cc2sc(nc2)c2c(OC)cccc2)CC1)N
• Canonical SMILES: COc1ccccc1c1ncc(s1)CN1CCN(CC1)S(=O)(=O)N
• InChI: InChI=1S/C15H20N4O3S2/c1-22-14-5-3-2-4-13(14)15-17-10-12(23-15)11-18-6-8-19(9-7-18)24(16,20)21/h2-5,10H,6-9,11H2,1H3,(H2,16,20,21)
• InChIKey: YXHQWJSBTXGNRD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{[2-(2-methoxyphenyl)-1,3-thiazol-5-yl]methyl}piperazine-1-sulfonamide
• IUPAC Traditional name: 4-{[2-(2-methoxyphenyl)-1,3-thiazol-5-yl]methyl}piperazine-1-sulfonamide
• Synonyms: 4-{[2-(2-methoxyphenyl)-1,3-thiazol-5-yl]methyl}piperazine-1-sulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.418277
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.15734047
• LogD (pH = 7.4): 0.6731155
• Log P: 0.6859721
• Molar Refractivity: 103.855 cm^3
• Polarizability: 37.775223 Å^3
• Polar Surface Area: 88.76 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.44
• LOG S: -1.25
• Polar Surface Area: 88.76 Å^2
• Rotatable Bonds: 4