4-{[3-(ethoxymethyl)-4-methoxyphenyl]methyl}piperazine-1-sulfonamide

• ChemBase ID: 642908
• Molecular Formular: C15H25N3O4S
• Molecular Mass: 343.4417
• Monoisotopic Mass: 343.1565773
• SMILES: S(=O)(=O)(N1CCN(Cc2cc(c(cc2)OC)COCC)CC1)N
• Canonical SMILES: CCOCc1cc(ccc1OC)CN1CCN(CC1)S(=O)(=O)N
• InChI: InChI=1S/C15H25N3O4S/c1-3-22-12-14-10-13(4-5-15(14)21-2)11-17-6-8-18(9-7-17)23(16,19)20/h4-5,10H,3,6-9,11-12H2,1-2H3,(H2,16,19,20)
• InChIKey: SSYXCFFPMZPEBX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{[3-(ethoxymethyl)-4-methoxyphenyl]methyl}piperazine-1-sulfonamide
• IUPAC Traditional name: 4-{[3-(ethoxymethyl)-4-methoxyphenyl]methyl}piperazine-1-sulfonamide
• Synonyms: 4-[3-(ethoxymethyl)-4-methoxybenzyl]piperazine-1-sulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.418277
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.4523421
• LogD (pH = 7.4): 0.08857943
• Log P: 0.102554336
• Molar Refractivity: 90.0766 cm^3
• Polarizability: 35.92295 Å^3
• Polar Surface Area: 85.1 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -0.12
• LOG S: -1.9
• Polar Surface Area: 85.1 Å^2
• Rotatable Bonds: 6