2-(N-methyl4-methoxybenzenesulfonamido)acetic acid

• ChemBase ID: 122540
• Molecular Formular: C10H13NO5S
• Molecular Mass: 259.27892
• Monoisotopic Mass: 259.05144352
• SMILES: S(=O)(=O)(N(CC(=O)O)C)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)S(=O)(=O)N(CC(=O)O)C
• InChI: InChI=1S/C10H13NO5S/c1-11(7-10(12)13)17(14,15)9-5-3-8(16-2)4-6-9/h3-6H,7H2,1-2H3,(H,12,13)
• InChIKey: AVGHWDMNPUHFBQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(N-methyl4-methoxybenzenesulfonamido)acetic acid
• IUPAC Traditional name: (N-methyl4-methoxybenzenesulfonamido)acetic acid
• Synonyms: 2-(4-methoxy-N-methylphenylsulfonamido)acetic acid

Database IDs

• PubChem SID: 162216893
• PubChem CID: 362743

CALCULATED PROPERTIES

• Acid pKa: 2.7142441
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -2.3674886
• LogD (pH = 7.4): -3.1532426
• Log P: 0.34694076
• Molar Refractivity: 60.5571 cm^3
• Polarizability: 24.287382 Å^3
• Polar Surface Area: 83.91 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true