2-[N-(3,4-dimethylphenyl)methanesulfonamido]acetic acid

• ChemBase ID: 14296
• Molecular Formular: C11H15NO4S
• Molecular Mass: 257.3061
• Monoisotopic Mass: 257.07217897
• SMILES: N(c1cc(c(cc1)C)C)(CC(=O)O)S(=O)(=O)C
• Canonical SMILES: OC(=O)CN(S(=O)(=O)C)c1ccc(c(c1)C)C
• InChI: InChI=1S/C11H15NO4S/c1-8-4-5-10(6-9(8)2)12(7-11(13)14)17(3,15)16/h4-6H,7H2,1-3H3,(H,13,14)
• InChIKey: HBGWRLRQVFWJHX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[N-(3,4-dimethylphenyl)methanesulfonamido]acetic acid
• IUPAC Traditional name: [N-(3,4-dimethylphenyl)methanesulfonamido]acetic acid
• Synonyms: N-(3,4-Dimethylphenyl)-N-(methylsulfonyl)-glycine

Database IDs

• MDL Number: MFCD02217885
• PubChem SID: 160977603
• PubChem CID: 846757

CALCULATED PROPERTIES

• Acid pKa: 3.6140945
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.8068723
• LogD (pH = 7.4): -2.263182
• Log P: 1.0748872
• Molar Refractivity: 63.8049 cm^3
• Polarizability: 25.265965 Å^3
• Polar Surface Area: 74.68 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false