6-[2-(tert-butylsulfamoyl)phenyl]pyridine-2-carboxamide

• ChemBase ID: 518089
• Molecular Formular: C16H19N3O3S
• Molecular Mass: 333.40536
• Monoisotopic Mass: 333.11471248
• SMILES: S(=O)(=O)(c1c(c2nc(C(=O)N)ccc2)cccc1)NC(C)(C)C
• Canonical SMILES: NC(=O)c1cccc(n1)c1ccccc1S(=O)(=O)NC(C)(C)C
• InChI: InChI=1S/C16H19N3O3S/c1-16(2,3)19-23(21,22)14-10-5-4-7-11(14)12-8-6-9-13(18-12)15(17)20/h4-10,19H,1-3H3,(H2,17,20)
• InChIKey: VFSPVPSKMQUZKU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-[2-(tert-butylsulfamoyl)phenyl]pyridine-2-carboxamide
• IUPAC Traditional name: 6-[2-(tert-butylsulfamoyl)phenyl]pyridine-2-carboxamide
• Synonyms: 6-{2-[(tert-butylamino)sulfonyl]phenyl}pyridine-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.736804
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.9087834
• LogD (pH = 7.4): 1.907039
• Log P: 1.9088062
• Molar Refractivity: 88.2319 cm^3
• Polarizability: 35.86175 Å^3
• Polar Surface Area: 102.15 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.88
• LOG S: -3.24
• Polar Surface Area: 102.15 Å^2
• Rotatable Bonds: 4