N-[2-(4-fluorobenzenesulfonyl)ethyl]-2-(1H-1,2,4-triazol-3-yl)benzamide

• ChemBase ID: 639517
• Molecular Formular: C17H15FN4O3S
• Molecular Mass: 374.3894032
• Monoisotopic Mass: 374.08488958
• SMILES: S(=O)(=O)(c1ccc(cc1)F)CCNC(=O)c1c(c2nc[nH]n2)cccc1
• Canonical SMILES: Fc1ccc(cc1)S(=O)(=O)CCNC(=O)c1ccccc1c1nc[nH]n1
• InChI: InChI=1S/C17H15FN4O3S/c18-12-5-7-13(8-6-12)26(24,25)10-9-19-17(23)15-4-2-1-3-14(15)16-20-11-21-22-16/h1-8,11H,9-10H2,(H,19,23)(H,20,21,22)
• InChIKey: MBLZTFPHHANGPN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(4-fluorobenzenesulfonyl)ethyl]-2-(1H-1,2,4-triazol-3-yl)benzamide
• IUPAC Traditional name: N-[2-(4-fluorobenzenesulfonyl)ethyl]-2-(1H-1,2,4-triazol-3-yl)benzamide
• Synonyms: N-{2-[(4-fluorophenyl)sulfonyl]ethyl}-2-(1H-1,2,4-triazol-3-yl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.8297825
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.8883953
• LogD (pH = 7.4): 1.8730813
• Log P: 1.8886338
• Molar Refractivity: 106.1181 cm^3
• Polarizability: 36.509308 Å^3
• Polar Surface Area: 104.81 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.94
• LOG S: -2.73
• Polar Surface Area: 104.81 Å^2
• Rotatable Bonds: 6