4-(2-oxo-2,3-dihydro-1H-1,3-benzodiazole-5-sulfonamido)benzoic acid

• ChemBase ID: 231237
• Molecular Formular: C14H11N3O5S
• Molecular Mass: 333.31924
• Monoisotopic Mass: 333.04194147
• SMILES: S(=O)(=O)(c1cc2[nH]c(=O)[nH]c2cc1)Nc1ccc(C(=O)O)cc1
• Canonical SMILES: O=c1[nH]c2c([nH]1)ccc(c2)S(=O)(=O)Nc1ccc(cc1)C(=O)O
• InChI: InChI=1S/C14H11N3O5S/c18-13(19)8-1-3-9(4-2-8)17-23(21,22)10-5-6-11-12(7-10)16-14(20)15-11/h1-7,17H,(H,18,19)(H2,15,16,20)
• InChIKey: MXYWYUIGPWWUNX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2-oxo-2,3-dihydro-1H-1,3-benzodiazole-5-sulfonamido)benzoic acid
• IUPAC Traditional name: 4-(2-oxo-1,3-dihydro-1,3-benzodiazole-5-sulfonamido)benzoic acid
• Synonyms: 4-(2-Oxo-2,3-dihydro-1H-benzoimidazole-5-sulfonylamino)-benzoic acid

Database IDs

• MDL Number: MFCD03964683
• PubChem SID: 164287147
• PubChem CID: 2384571

CALCULATED PROPERTIES

• Acid pKa: 4.4895687
• H Acceptors: 5
• H Donor: 4
• LogD (pH = 5.5): 0.24011196
• LogD (pH = 7.4): -1.6055316
• Log P: 1.2906575
• Molar Refractivity: 84.0832 cm^3
• Polarizability: 31.086914 Å^3
• Polar Surface Area: 124.6 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.968

Product Information

• Purity: 95%