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

• ChemBase ID: 78836
• Molecular Formular: C20H18N2O5S
• Molecular Mass: 398.43232
• Monoisotopic Mass: 398.09364269
• SMILES: S(=O)(=O)(c1ccccc1)CCNC(=O)c1c([n+](ccc1)[O-])Oc1ccccc1
• Canonical SMILES: O=C(c1ccc[n+](c1Oc1ccccc1)[O-])NCCS(=O)(=O)c1ccccc1
• InChI: InChI=1S/C20H18N2O5S/c23-19(21-13-15-28(25,26)17-10-5-2-6-11-17)18-12-7-14-22(24)20(18)27-16-8-3-1-4-9-16/h1-12,14H,13,15H2,(H,21,23)
• InChIKey: FGAHVOYMIHHHMO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[2-(benzenesulfonyl)ethyl]carbamoyl}-2-phenoxypyridin-1-ium-1-olate
• IUPAC Traditional name: 3-{[2-(benzenesulfonyl)ethyl]carbamoyl}-2-phenoxypyridin-1-ium-1-olate
• Synonyms: 2-phenoxy-3-({[2-(phenylsulphonyl)ethyl]amino}carbonyl)pyridinium-1-olate

Database IDs

• MDL Number: MFCD00096649
• PubChem SID: 162043599
• PubChem CID: 2774338

CALCULATED PROPERTIES

• Acid pKa: 12.415717
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.4711165
• LogD (pH = 7.4): 1.4711128
• Log P: 1.4711167
• Molar Refractivity: 104.6243 cm^3
• Polarizability: 40.506653 Å^3
• Polar Surface Area: 97.93 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true