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

• ChemBase ID: 549920
• Molecular Formular: C25H30ClN5O3S
• Molecular Mass: 516.0554
• Monoisotopic Mass: 515.17578853
• SMILES: S(=O)(=O)(c1c(c(Cl)ccc1)C)NCCCOc1ccc(CN2CCN(c3ncccn3)CC2)cc1
• Canonical SMILES: Clc1cccc(c1C)S(=O)(=O)NCCCOc1ccc(cc1)CN1CCN(CC1)c1ncccn1
• InChI: InChI=1S/C25H30ClN5O3S/c1-20-23(26)5-2-6-24(20)35(32,33)29-13-4-18-34-22-9-7-21(8-10-22)19-30-14-16-31(17-15-30)25-27-11-3-12-28-25/h2-3,5-12,29H,4,13-19H2,1H3
• InChIKey: POWFVMDHLRVURU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.710014
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): 2.3790476
• LogD (pH = 7.4): 3.853673
• Log P: 4.0593405
• Molar Refractivity: 140.0778 cm^3
• Polarizability: 53.994526 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: 4.63
• LOG S: -5.26
• Polar Surface Area: 87.66 Å^2
• Rotatable Bonds: 9