N-[3-(4-{[4-(2-chlorophenyl)piperazin-1-yl]methyl}phenoxy)propyl]-2-fluorobenzene-1-sulfonamide

• ChemBase ID: 448862
• Molecular Formular: C26H29ClFN3O3S
• Molecular Mass: 518.0431632
• Monoisotopic Mass: 517.1602187
• SMILES: S(=O)(=O)(c1c(F)cccc1)NCCCOc1ccc(CN2CCN(c3c(Cl)cccc3)CC2)cc1
• Canonical SMILES: Clc1ccccc1N1CCN(CC1)Cc1ccc(cc1)OCCCNS(=O)(=O)c1ccccc1F
• InChI: InChI=1S/C26H29ClFN3O3S/c27-23-6-1-3-8-25(23)31-17-15-30(16-18-31)20-21-10-12-22(13-11-21)34-19-5-14-29-35(32,33)26-9-4-2-7-24(26)28/h1-4,6-13,29H,5,14-20H2
• InChIKey: BBWMAKGPUKHRTG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(4-{[4-(2-chlorophenyl)piperazin-1-yl]methyl}phenoxy)propyl]-2-fluorobenzene-1-sulfonamide
• IUPAC Traditional name: N-[3-(4-{[4-(2-chlorophenyl)piperazin-1-yl]methyl}phenoxy)propyl]-2-fluorobenzenesulfonamide
• Synonyms: N-[3-(4-{[4-(2-chlorophenyl)-1-piperazinyl]methyl}phenoxy)propyl]-2-fluorobenzenesulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.707549
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.4506733
• LogD (pH = 7.4): 4.7771063
• Log P: 4.8254457
• Molar Refractivity: 138.6427 cm^3
• Polarizability: 53.67631 Å^3
• Polar Surface Area: 61.88 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 5.53
• LOG S: -5.62
• Polar Surface Area: 61.88 Å^2
• Rotatable Bonds: 9