2-{6-[4-(diethylsulfamoyl)phenyl]pyridin-3-yl}acetic acid

• ChemBase ID: 497713
• Molecular Formular: C17H20N2O4S
• Molecular Mass: 348.4167
• Monoisotopic Mass: 348.11437813
• SMILES: S(=O)(=O)(c1ccc(c2ncc(CC(=O)O)cc2)cc1)N(CC)CC
• Canonical SMILES: CCN(S(=O)(=O)c1ccc(cc1)c1ccc(cn1)CC(=O)O)CC
• InChI: InChI=1S/C17H20N2O4S/c1-3-19(4-2)24(22,23)15-8-6-14(7-9-15)16-10-5-13(12-18-16)11-17(20)21/h5-10,12H,3-4,11H2,1-2H3,(H,20,21)
• InChIKey: IOKGNDNYYDDGGP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{6-[4-(diethylsulfamoyl)phenyl]pyridin-3-yl}acetic acid
• IUPAC Traditional name: {6-[4-(diethylsulfamoyl)phenyl]pyridin-3-yl}acetic acid
• Synonyms: (6-{4-[(diethylamino)sulfonyl]phenyl}pyridin-3-yl)acetic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.5324461
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.525844
• LogD (pH = 7.4): -1.0453954
• Log P: 1.5293429
• Molar Refractivity: 91.4214 cm^3
• Polarizability: 37.20795 Å^3
• Polar Surface Area: 87.57 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.0
• LOG S: -3.05
• Polar Surface Area: 87.57 Å^2
• Rotatable Bonds: 6