2-(5-acetamido-2-methoxybenzenesulfonamido)acetic acid

• ChemBase ID: 242025
• Molecular Formular: C11H14N2O6S
• Molecular Mass: 302.30366
• Monoisotopic Mass: 302.05725718
• SMILES: S(=O)(=O)(c1cc(NC(=O)C)ccc1OC)NCC(=O)O
• Canonical SMILES: COc1ccc(cc1S(=O)(=O)NCC(=O)O)NC(=O)C
• InChI: InChI=1S/C11H14N2O6S/c1-7(14)13-8-3-4-9(19-2)10(5-8)20(17,18)12-6-11(15)16/h3-5,12H,6H2,1-2H3,(H,13,14)(H,15,16)
• InChIKey: GCVTVGACEFASLT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(5-acetamido-2-methoxybenzenesulfonamido)acetic acid
• IUPAC Traditional name: 5-acetamido-2-methoxybenzenesulfonamidoacetic acid
• Synonyms: ({[5-(acetylamino)-2-methoxyphenyl]sulfonyl}amino)acetic acid

Database IDs

• MDL Number: MFCD06368274
• PubChem SID: 164297935
• PubChem CID: 4961633

CALCULATED PROPERTIES

• Acid pKa: 2.688836
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -3.37488
• LogD (pH = 7.4): -4.143936
• Log P: -0.6390249
• Molar Refractivity: 70.5234 cm^3
• Polarizability: 27.41737 Å^3
• Polar Surface Area: 121.8 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.279

Product Information

• Purity: 95%