N,3,4-trimethyl-N-(prop-2-yn-1-yl)-5-sulfamoylbenzamide

• ChemBase ID: 392743
• Molecular Formular: C13H16N2O3S
• Molecular Mass: 280.34274
• Monoisotopic Mass: 280.08816338
• SMILES: S(=O)(=O)(c1cc(C(=O)N(CC#C)C)cc(c1C)C)N
• Canonical SMILES: C#CCN(C(=O)c1cc(C)c(c(c1)S(=O)(=O)N)C)C
• InChI: InChI=1S/C13H16N2O3S/c1-5-6-15(4)13(16)11-7-9(2)10(3)12(8-11)19(14,17)18/h1,7-8H,6H2,2-4H3,(H2,14,17,18)
• InChIKey: QPQXDXQAIVUNTL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N,3,4-trimethyl-N-(prop-2-yn-1-yl)-5-sulfamoylbenzamide
• IUPAC Traditional name: N,3,4-trimethyl-N-(prop-2-yn-1-yl)-5-sulfamoylbenzamide
• Synonyms: 3-(aminosulfonyl)-N,4,5-trimethyl-N-prop-2-yn-1-ylbenzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.17548
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.1321867
• LogD (pH = 7.4): 1.1315502
• Log P: 1.1321949
• Molar Refractivity: 74.7503 cm^3
• Polarizability: 28.271915 Å^3
• Polar Surface Area: 80.47 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 0.86
• LOG S: -1.98
• Polar Surface Area: 80.47 Å^2
• Rotatable Bonds: 4