4-methoxy-3-[(pyridin-2-ylmethyl)sulfamoyl]benzoic acid

• ChemBase ID: 228754
• Molecular Formular: C14H14N2O5S
• Molecular Mass: 322.33636
• Monoisotopic Mass: 322.06234256
• SMILES: S(=O)(=O)(c1cc(C(=O)O)ccc1OC)NCc1ncccc1
• Canonical SMILES: COc1ccc(cc1S(=O)(=O)NCc1ccccn1)C(=O)O
• InChI: InChI=1S/C14H14N2O5S/c1-21-12-6-5-10(14(17)18)8-13(12)22(19,20)16-9-11-4-2-3-7-15-11/h2-8,16H,9H2,1H3,(H,17,18)
• InChIKey: VTPRAEHGOQFMGD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methoxy-3-[(pyridin-2-ylmethyl)sulfamoyl]benzoic acid
• IUPAC Traditional name: 4-methoxy-3-[(pyridin-2-ylmethyl)sulfamoyl]benzoic acid
• Synonyms: 4-Methoxy-3-[(pyridin-2-ylmethyl)-sulfamoyl]-benzoic acid

Database IDs

• MDL Number: MFCD03655866
• PubChem SID: 164284664
• PubChem CID: 1093419

CALCULATED PROPERTIES

• Acid pKa: 3.78525
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -0.5699676
• LogD (pH = 7.4): -2.2300427
• Log P: 0.28409192
• Molar Refractivity: 78.7655 cm^3
• Polarizability: 31.07502 Å^3
• Polar Surface Area: 105.59 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.019

Product Information

• Purity: 95%