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

• ChemBase ID: 336770
• Molecular Formular: C24H28ClN5O3S
• Molecular Mass: 502.02882
• Monoisotopic Mass: 501.16013846
• SMILES: S(=O)(=O)(c1ccc(cc1)Cl)NCCCOc1ccc(CN2CCN(c3ncccn3)CC2)cc1
• Canonical SMILES: Clc1ccc(cc1)S(=O)(=O)NCCCOc1ccc(cc1)CN1CCN(CC1)c1ncccn1
• InChI: InChI=1S/C24H28ClN5O3S/c25-21-5-9-23(10-6-21)34(31,32)28-13-2-18-33-22-7-3-20(4-8-22)19-29-14-16-30(17-15-29)24-26-11-1-12-27-24/h1,3-12,28H,2,13-19H2
• InChIKey: NKUXBZKIQPLOGI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.633532
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): 1.8656325
• LogD (pH = 7.4): 3.3398998
• Log P: 3.545919
• Molar Refractivity: 135.0366 cm^3
• Polarizability: 52.2359 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: 4.13
• LOG S: -5.25
• Polar Surface Area: 87.66 Å^2
• Rotatable Bonds: 9