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

• ChemBase ID: 347765
• Molecular Formular: C15H22N4O2S
• Molecular Mass: 322.42578
• Monoisotopic Mass: 322.14634696
• SMILES: S(=O)(=O)(c1ccc(cc1)CCn1nnc(c1)C(CCC)C)N
• Canonical SMILES: CCCC(c1nnn(c1)CCc1ccc(cc1)S(=O)(=O)N)C
• InChI: InChI=1S/C15H22N4O2S/c1-3-4-12(2)15-11-19(18-17-15)10-9-13-5-7-14(8-6-13)22(16,20)21/h5-8,11-12H,3-4,9-10H2,1-2H3,(H2,16,20,21)
• InChIKey: SOXUHJJVSIMZAT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.380421
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.9034157
• LogD (pH = 7.4): 2.9030225
• Log P: 2.9034247
• Molar Refractivity: 97.8388 cm^3
• Polarizability: 33.798717 Å^3
• Polar Surface Area: 90.87 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.31
• LOG S: -3.52
• Polar Surface Area: 90.87 Å^2
• Rotatable Bonds: 7