4-{[5-(2-chlorophenyl)furan-2-yl]methyl}piperazine-1-sulfonamide

• ChemBase ID: 839342
• Molecular Formular: C15H18ClN3O3S
• Molecular Mass: 355.83972
• Monoisotopic Mass: 355.07574013
• SMILES: S(=O)(=O)(N1CCN(Cc2oc(c3c(Cl)cccc3)cc2)CC1)N
• Canonical SMILES: Clc1ccccc1c1ccc(o1)CN1CCN(CC1)S(=O)(=O)N
• InChI: InChI=1S/C15H18ClN3O3S/c16-14-4-2-1-3-13(14)15-6-5-12(22-15)11-18-7-9-19(10-8-18)23(17,20)21/h1-6H,7-11H2,(H2,17,20,21)
• InChIKey: ZFGNCVVBJOECMV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{[5-(2-chlorophenyl)furan-2-yl]methyl}piperazine-1-sulfonamide
• IUPAC Traditional name: 4-{[5-(2-chlorophenyl)furan-2-yl]methyl}piperazine-1-sulfonamide
• Synonyms: 4-{[5-(2-chlorophenyl)-2-furyl]methyl}piperazine-1-sulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.418279
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.5020273
• LogD (pH = 7.4): 1.2340337
• Log P: 1.2591587
• Molar Refractivity: 89.5071 cm^3
• Polarizability: 36.873608 Å^3
• Polar Surface Area: 79.78 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.24
• LOG S: -1.84
• Polar Surface Area: 79.78 Å^2
• Rotatable Bonds: 3