4-(propylsulfamoyl)-N-[2-(1H-1,2,4-triazol-5-ylsulfanyl)ethyl]benzamide

• ChemBase ID: 369341
• Molecular Formular: C14H19N5O3S2
• Molecular Mass: 369.46236
• Monoisotopic Mass: 369.09293149
• SMILES: S(=O)(=O)(c1ccc(C(=O)NCCSc2ncn[nH]2)cc1)NCCC
• Canonical SMILES: CCCNS(=O)(=O)c1ccc(cc1)C(=O)NCCSc1ncn[nH]1
• InChI: InChI=1S/C14H19N5O3S2/c1-2-7-18-24(21,22)12-5-3-11(4-6-12)13(20)15-8-9-23-14-16-10-17-19-14/h3-6,10,18H,2,7-9H2,1H3,(H,15,20)(H,16,17,19)
• InChIKey: PAOCXYCKTSYMTG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(propylsulfamoyl)-N-[2-(1H-1,2,4-triazol-5-ylsulfanyl)ethyl]benzamide
• IUPAC Traditional name: 4-(propylsulfamoyl)-N-[2-(2H-1,2,4-triazol-3-ylsulfanyl)ethyl]benzamide
• Synonyms: 4-[(propylamino)sulfonyl]-N-[2-(1H-1,2,4-triazol-5-ylthio)ethyl]benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.4061136
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 1.2235283
• LogD (pH = 7.4): 0.94057083
• Log P: 1.2287663
• Molar Refractivity: 95.7462 cm^3
• Polarizability: 36.319675 Å^3
• Polar Surface Area: 116.84 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: 1.52
• LOG S: -3.19
• Polar Surface Area: 116.84 Å^2
• Rotatable Bonds: 8