4-chloro-N-{2-[4-(piperidin-3-yl)-1H-1,2,3-triazol-1-yl]ethyl}benzene-1-sulfonamide

• ChemBase ID: 451798
• Molecular Formular: C15H20ClN5O2S
• Molecular Mass: 369.8696
• Monoisotopic Mass: 369.10262359
• SMILES: S(=O)(=O)(c1ccc(cc1)Cl)NCCn1nnc(c1)C1CNCCC1
• Canonical SMILES: Clc1ccc(cc1)S(=O)(=O)NCCn1nnc(c1)C1CCCNC1
• InChI: InChI=1S/C15H20ClN5O2S/c16-13-3-5-14(6-4-13)24(22,23)18-8-9-21-11-15(19-20-21)12-2-1-7-17-10-12/h3-6,11-12,17-18H,1-2,7-10H2
• InChIKey: ZDQMIYHYZAWDLL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-N-{2-[4-(piperidin-3-yl)-1H-1,2,3-triazol-1-yl]ethyl}benzene-1-sulfonamide
• IUPAC Traditional name: 4-chloro-N-{2-[4-(piperidin-3-yl)-1,2,3-triazol-1-yl]ethyl}benzenesulfonamide
• Synonyms: 4-chloro-N-[2-(4-piperidin-3-yl-1H-1,2,3-triazol-1-yl)ethyl]benzenesulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.334897
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.5402393
• LogD (pH = 7.4): -0.5289472
• Log P: 1.09337
• Molar Refractivity: 104.1359 cm^3
• Polarizability: 36.679325 Å^3
• Polar Surface Area: 88.91 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.95
• LOG S: -2.55
• Polar Surface Area: 88.91 Å^2
• Rotatable Bonds: 5