2-[2-(3,4-dimethylbenzenesulfonamido)acetamido]acetic acid

• ChemBase ID: 232125
• Molecular Formular: C12H16N2O5S
• Molecular Mass: 300.33084
• Monoisotopic Mass: 300.07799262
• SMILES: S(=O)(=O)(c1cc(c(cc1)C)C)NCC(=O)NCC(=O)O
• Canonical SMILES: O=C(CNS(=O)(=O)c1ccc(c(c1)C)C)NCC(=O)O
• InChI: InChI=1S/C12H16N2O5S/c1-8-3-4-10(5-9(8)2)20(18,19)14-6-11(15)13-7-12(16)17/h3-5,14H,6-7H2,1-2H3,(H,13,15)(H,16,17)
• InChIKey: JPKJJNZGZDVOFS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-(3,4-dimethylbenzenesulfonamido)acetamido]acetic acid
• IUPAC Traditional name: [2-(3,4-dimethylbenzenesulfonamido)acetamido]acetic acid
• Synonyms: [2-(3,4-Dimethyl-benzenesulfonylamino)-acetylamino]-acetic acid

Database IDs

• MDL Number: MFCD03986068
• PubChem SID: 164288035
• PubChem CID: 2478625

CALCULATED PROPERTIES

• Lipinski's Rule of Five: true
• Acid pKa: 2.911828
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -2.339731
• LogD (pH = 7.4): -3.282046
• Log P: 0.2024955
• Molar Refractivity: 72.0831 cm^3
• Polarizability: 28.361925 Å^3
• Polar Surface Area: 112.57 Å^2
• Rotatable Bonds: 5

PROPERTIES

Physical Property

• Melting Point: 200 - 202°C
• Hydrophobicity(logP): 1.166

Product Information

• Purity: 95%