3-[(4-sulfamoylphenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid

• ChemBase ID: 11202
• Molecular Formular: C15H16N2O5S
• Molecular Mass: 336.36294
• Monoisotopic Mass: 336.07799262
• SMILES: S(=O)(=O)(c1ccc(NC(=O)C2C3C=CC(C2C(=O)O)C3)cc1)N
• Canonical SMILES: O=C(C1C2C=CC(C1C(=O)O)C2)Nc1ccc(cc1)S(=O)(=O)N
• InChI: InChI=1S/C15H16N2O5S/c16-23(21,22)11-5-3-10(4-6-11)17-14(18)12-8-1-2-9(7-8)13(12)15(19)20/h1-6,8-9,12-13H,7H2,(H,17,18)(H,19,20)(H2,16,21,22)
• InChIKey: NZJMUKFUQIZYJB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(4-sulfamoylphenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
• IUPAC Traditional name: 3-[(4-sulfamoylphenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
• Synonyms: 3-(4-Sulfamoyl-phenylcarbamoyl)-bicyclo[2.2.1]-hept-5-ene-2-carboxylic acid

Database IDs

• CAS Number: 436811-24-4
• MDL Number: MFCD06799409
• PubChem SID: 160974509
• PubChem CID: 3133135

CALCULATED PROPERTIES

• Acid pKa: 3.5758634
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -1.4615844
• LogD (pH = 7.4): -2.8947697
• Log P: 0.45705566
• Molar Refractivity: 84.3316 cm^3
• Polarizability: 32.29947 Å^3
• Polar Surface Area: 126.56 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false