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

• ChemBase ID: 616750
• Molecular Formular: C13H12ClN5O2S2
• Molecular Mass: 369.84968
• Monoisotopic Mass: 369.01209433
• SMILES: c1(nnn(c1)CCNS(=O)(=O)c1ccc(cc1)Cl)c1nccs1
• Canonical SMILES: Clc1ccc(cc1)S(=O)(=O)NCCn1nnc(c1)c1nccs1
• InChI: InChI=1S/C13H12ClN5O2S2/c14-10-1-3-11(4-2-10)23(20,21)16-5-7-19-9-12(17-18-19)13-15-6-8-22-13/h1-4,6,8-9,16H,5,7H2
• InChIKey: LVJKSLPFAPMJHU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.627103
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.325061
• LogD (pH = 7.4): 2.3228421
• Log P: 2.3251157
• Molar Refractivity: 109.2048 cm^3
• Polarizability: 34.881947 Å^3
• Polar Surface Area: 89.77 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.64
• LOG S: -4.15
• Polar Surface Area: 89.77 Å^2
• Rotatable Bonds: 5