5-[2-(tert-butylsulfamoyl)phenyl]pyrazine-2-carboxylic acid

• ChemBase ID: 409258
• Molecular Formular: C15H17N3O4S
• Molecular Mass: 335.37818
• Monoisotopic Mass: 335.09397704
• SMILES: S(=O)(=O)(c1c(c2ncc(nc2)C(=O)O)cccc1)NC(C)(C)C
• Canonical SMILES: OC(=O)c1cnc(cn1)c1ccccc1S(=O)(=O)NC(C)(C)C
• InChI: InChI=1S/C15H17N3O4S/c1-15(2,3)18-23(21,22)13-7-5-4-6-10(13)11-8-17-12(9-16-11)14(19)20/h4-9,18H,1-3H3,(H,19,20)
• InChIKey: MLOGHIUQPHDVLW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[2-(tert-butylsulfamoyl)phenyl]pyrazine-2-carboxylic acid
• IUPAC Traditional name: 5-[2-(tert-butylsulfamoyl)phenyl]pyrazine-2-carboxylic acid
• Synonyms: 5-{2-[(tert-butylamino)sulfonyl]phenyl}pyrazine-2-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.48446
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -0.50935155
• LogD (pH = 7.4): -1.8840446
• Log P: 1.4980763
• Molar Refractivity: 84.2528 cm^3
• Polarizability: 34.49146 Å^3
• Polar Surface Area: 109.25 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 0.83
• LOG S: -2.35
• Polar Surface Area: 109.25 Å^2
• Rotatable Bonds: 4