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

• ChemBase ID: 228748
• Molecular Formular: C14H14N2O5S
• Molecular Mass: 322.33636
• Monoisotopic Mass: 322.06234256
• SMILES: S(=O)(=O)(c1cc(C(=O)O)ccc1OC)NCc1ccncc1
• Canonical SMILES: COc1ccc(cc1S(=O)(=O)NCc1ccncc1)C(=O)O
• InChI: InChI=1S/C14H14N2O5S/c1-21-12-3-2-11(14(17)18)8-13(12)22(19,20)16-9-10-4-6-15-7-5-10/h2-8,16H,9H2,1H3,(H,17,18)
• InChIKey: NHOBEZHNEKIAPM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD03655063
• PubChem SID: 164284658
• PubChem CID: 2383116

CALCULATED PROPERTIES

• Acid pKa: 4.012589
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -0.5678936
• LogD (pH = 7.4): -2.1927428
• Log P: -0.26796275
• Molar Refractivity: 79.2877 cm^3
• Polarizability: 31.073961 Å^3
• Polar Surface Area: 105.59 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 225 - 227°C
• Hydrophobicity(logP): 1.019

Product Information

• Purity: 95%