3-[(pyridin-3-ylmethyl)sulfamoyl]benzoic acid

• ChemBase ID: 233243
• Molecular Formular: C13H12N2O4S
• Molecular Mass: 292.31038
• Monoisotopic Mass: 292.05177787
• SMILES: S(=O)(=O)(c1cc(C(=O)O)ccc1)NCc1cnccc1
• Canonical SMILES: OC(=O)c1cccc(c1)S(=O)(=O)NCc1cccnc1
• InChI: InChI=1S/C13H12N2O4S/c16-13(17)11-4-1-5-12(7-11)20(18,19)15-9-10-3-2-6-14-8-10/h1-8,15H,9H2,(H,16,17)
• InChIKey: NWCVQSMJDGOZBY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(pyridin-3-ylmethyl)sulfamoyl]benzoic acid
• IUPAC Traditional name: 3-[(pyridin-3-ylmethyl)sulfamoyl]benzoic acid
• Synonyms: 3-{[(pyridin-3-ylmethyl)amino]sulfonyl}benzoic acid

Database IDs

• MDL Number: MFCD04635926
• PubChem SID: 164289153
• PubChem CID: 2452319

CALCULATED PROPERTIES

• Acid pKa: 3.7093892
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.6336411
• LogD (pH = 7.4): -2.2059622
• Log P: 0.02385587
• Molar Refractivity: 72.8245 cm^3
• Polarizability: 28.522491 Å^3
• Polar Surface Area: 96.36 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 231 - 233°C
• Hydrophobicity(logP): 1.403

Product Information

• Purity: 95%