2-({4-[(6-methoxypyridazin-3-yl)sulfamoyl]phenyl}carbamoyl)benzoic acid

• ChemBase ID: 179829
• Molecular Formular: C19H16N4O6S
• Molecular Mass: 428.41854
• Monoisotopic Mass: 428.07905525
• SMILES: S(=O)(=O)(Nc1nnc(cc1)OC)c1ccc(NC(=O)c2c(C(=O)O)cccc2)cc1
• Canonical SMILES: COc1ccc(nn1)NS(=O)(=O)c1ccc(cc1)NC(=O)c1ccccc1C(=O)O
• InChI: InChI=1S/C19H16N4O6S/c1-29-17-11-10-16(21-22-17)23-30(27,28)13-8-6-12(7-9-13)20-18(24)14-4-2-3-5-15(14)19(25)26/h2-11H,1H3,(H,20,24)(H,21,23)(H,25,26)
• InChIKey: WWQJMQMALOQQBJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-({4-[(6-methoxypyridazin-3-yl)sulfamoyl]phenyl}carbamoyl)benzoic acid
• IUPAC Traditional name: 2-({4-[(6-methoxypyridazin-3-yl)sulfamoyl]phenyl}carbamoyl)benzoic acid
• Synonyms: Phthalylsulfapyridazine

Database IDs

• CAS Number: 13010-46-3
• PubChem SID: 164235739
• PubChem CID: 166754

CALCULATED PROPERTIES

• Acid pKa: 2.9101412
• H Acceptors: 8
• H Donor: 3
• LogD (pH = 5.5): -0.5565739
• LogD (pH = 7.4): -2.1896882
• Log P: 2.0441802
• Molar Refractivity: 110.4765 cm^3
• Polarizability: 40.995926 Å^3
• Polar Surface Area: 147.58 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Pharmacology Properties

• Mechanism of Action: Folic acid biosynthesis antagonist

Product Information

• Application(s): Antiseptic