4-[4-(5-chloropyridin-2-yl)piperazin-1-yl]-4-oxobutane-1-sulfonamide

• ChemBase ID: 523194
• Molecular Formular: C13H19ClN4O3S
• Molecular Mass: 346.83296
• Monoisotopic Mass: 346.08663917
• SMILES: S(=O)(=O)(N)CCCC(=O)N1CCN(c2ncc(cc2)Cl)CC1
• Canonical SMILES: Clc1ccc(nc1)N1CCN(CC1)C(=O)CCCS(=O)(=O)N
• InChI: InChI=1S/C13H19ClN4O3S/c14-11-3-4-12(16-10-11)17-5-7-18(8-6-17)13(19)2-1-9-22(15,20)21/h3-4,10H,1-2,5-9H2,(H2,15,20,21)
• InChIKey: WMSNZVHAZSIFME-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[4-(5-chloropyridin-2-yl)piperazin-1-yl]-4-oxobutane-1-sulfonamide
• IUPAC Traditional name: 4-[4-(5-chloropyridin-2-yl)piperazin-1-yl]-4-oxobutane-1-sulfonamide
• Synonyms: 4-[4-(5-chloro-2-pyridinyl)-1-piperazinyl]-4-oxo-1-butanesulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.700947
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.052135985
• LogD (pH = 7.4): -0.020365011
• Log P: -0.019923965
• Molar Refractivity: 84.8553 cm^3
• Polarizability: 33.10041 Å^3
• Polar Surface Area: 96.6 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.01
• LOG S: -3.05
• Polar Surface Area: 96.6 Å^2
• Rotatable Bonds: 5