3-{[2-(4-methylbenzenesulfonyl)ethyl]carbamoyl}-2-phenoxypyridin-1-ium-1-olate

• ChemBase ID: 78837
• Molecular Formular: C21H20N2O5S
• Molecular Mass: 412.4589
• Monoisotopic Mass: 412.10929275
• SMILES: S(=O)(=O)(c1ccc(cc1)C)CCNC(=O)c1c([n+](ccc1)[O-])Oc1ccccc1
• Canonical SMILES: Cc1ccc(cc1)S(=O)(=O)CCNC(=O)c1ccc[n+](c1Oc1ccccc1)[O-]
• InChI: InChI=1S/C21H20N2O5S/c1-16-9-11-18(12-10-16)29(26,27)15-13-22-20(24)19-8-5-14-23(25)21(19)28-17-6-3-2-4-7-17/h2-12,14H,13,15H2,1H3,(H,22,24)
• InChIKey: ADOUCFRFEPGHBI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[2-(4-methylbenzenesulfonyl)ethyl]carbamoyl}-2-phenoxypyridin-1-ium-1-olate
• IUPAC Traditional name: 3-{[2-(4-methylbenzenesulfonyl)ethyl]carbamoyl}-2-phenoxypyridin-1-ium-1-olate
• Synonyms: 3-[({2-[(4-methylphenyl)sulphonyl]ethyl}amino)carbonyl]-2-phenoxypyridinium-1-olate

Database IDs

• MDL Number: MFCD00275638
• PubChem SID: 162043600
• PubChem CID: 2774339

CALCULATED PROPERTIES

• Acid pKa: 12.415717
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.984538
• LogD (pH = 7.4): 1.9845343
• Log P: 1.984538
• Molar Refractivity: 109.6655 cm^3
• Polarizability: 42.26678 Å^3
• Polar Surface Area: 97.93 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true