4-methoxy-3-{[2-(pyridin-2-yl)ethyl]sulfamoyl}benzoic acid

• ChemBase ID: 228741
• Molecular Formular: C15H16N2O5S
• Molecular Mass: 336.36294
• Monoisotopic Mass: 336.07799262
• SMILES: S(=O)(=O)(c1cc(C(=O)O)ccc1OC)NCCc1ncccc1
• Canonical SMILES: COc1ccc(cc1S(=O)(=O)NCCc1ccccn1)C(=O)O
• InChI: InChI=1S/C15H16N2O5S/c1-22-13-6-5-11(15(18)19)10-14(13)23(20,21)17-9-7-12-4-2-3-8-16-12/h2-6,8,10,17H,7,9H2,1H3,(H,18,19)
• InChIKey: GUNHNFJLHHGFNP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methoxy-3-{[2-(pyridin-2-yl)ethyl]sulfamoyl}benzoic acid
• IUPAC Traditional name: 4-methoxy-3-{[2-(pyridin-2-yl)ethyl]sulfamoyl}benzoic acid
• Synonyms: 4-Methoxy-3-(2-pyridin-2-yl-ethylsulfamoyl)-benzoic acid

Database IDs

• MDL Number: MFCD03966914
• PubChem SID: 164284651
• PubChem CID: 2392389

CALCULATED PROPERTIES

• Acid pKa: 3.9351468
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -0.34330797
• LogD (pH = 7.4): -1.9829621
• Log P: 0.2765168
• Molar Refractivity: 83.4649 cm^3
• Polarizability: 32.90426 Å^3
• Polar Surface Area: 105.59 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.348

Product Information

• Purity: 95%