2,4-difluoro-N-[3-(4-{[4-(pyrimidin-2-yl)piperazin-1-yl]methyl}phenoxy)propyl]benzene-1-sulfonamide

• ChemBase ID: 681342
• Molecular Formular: C24H27F2N5O3S
• Molecular Mass: 503.5646864
• Monoisotopic Mass: 503.18026719
• SMILES: S(=O)(=O)(c1c(cc(cc1)F)F)NCCCOc1ccc(CN2CCN(c3ncccn3)CC2)cc1
• Canonical SMILES: Fc1ccc(c(c1)F)S(=O)(=O)NCCCOc1ccc(cc1)CN1CCN(CC1)c1ncccn1
• InChI: InChI=1S/C24H27F2N5O3S/c25-20-5-8-23(22(26)17-20)35(32,33)29-11-2-16-34-21-6-3-19(4-7-21)18-30-12-14-31(15-13-30)24-27-9-1-10-28-24/h1,3-10,17,29H,2,11-16,18H2
• InChIKey: AIMMRPPRJQTZDO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,4-difluoro-N-[3-(4-{[4-(pyrimidin-2-yl)piperazin-1-yl]methyl}phenoxy)propyl]benzene-1-sulfonamide
• IUPAC Traditional name: 2,4-difluoro-N-[3-(4-{[4-(pyrimidin-2-yl)piperazin-1-yl]methyl}phenoxy)propyl]benzenesulfonamide
• Synonyms: 2,4-difluoro-N-[3-(4-{[4-(2-pyrimidinyl)-1-piperazinyl]methyl}phenoxy)propyl]benzenesulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.312373
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): 1.5478411
• LogD (pH = 7.4): 2.9775953
• Log P: 3.009692
• Molar Refractivity: 130.6646 cm^3
• Polarizability: 49.750633 Å^3
• Polar Surface Area: 87.66 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 3.8
• LOG S: -4.91
• Polar Surface Area: 87.66 Å^2
• Rotatable Bonds: 9