3-({4-[(carboxymethyl)carbamoyl]phenyl}sulfamoyl)-4-methoxybenzoic acid

• ChemBase ID: 244615
• Molecular Formular: C17H16N2O8S
• Molecular Mass: 408.38254
• Monoisotopic Mass: 408.06273648
• SMILES: S(=O)(=O)(c1cc(C(=O)O)ccc1OC)Nc1ccc(C(=O)NCC(=O)O)cc1
• Canonical SMILES: COc1ccc(cc1S(=O)(=O)Nc1ccc(cc1)C(=O)NCC(=O)O)C(=O)O
• InChI: InChI=1S/C17H16N2O8S/c1-27-13-7-4-11(17(23)24)8-14(13)28(25,26)19-12-5-2-10(3-6-12)16(22)18-9-15(20)21/h2-8,19H,9H2,1H3,(H,18,22)(H,20,21)(H,23,24)
• InChIKey: RFQYDFUCFUAZRK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-({4-[(carboxymethyl)carbamoyl]phenyl}sulfamoyl)-4-methoxybenzoic acid
• IUPAC Traditional name: 3-{[4-(carboxymethylcarbamoyl)phenyl]sulfamoyl}-4-methoxybenzoic acid
• Synonyms: 3-{[(4-{[(carboxymethyl)amino]carbonyl}phenyl)amino]sulfonyl}-4-methoxybenzoic acid

Database IDs

• MDL Number: MFCD06379332
• PubChem SID: 164300525
• PubChem CID: 2450297

CALCULATED PROPERTIES

• Acid pKa: 3.081114
• H Acceptors: 8
• H Donor: 4
• LogD (pH = 5.5): -3.3005733
• LogD (pH = 7.4): -6.538508
• Log P: 0.51312244
• Molar Refractivity: 96.6693 cm^3
• Polarizability: 37.31229 Å^3
• Polar Surface Area: 159.1 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.955

Product Information

• Purity: 95%