2-[2-(4-methylbenzenesulfonamido)acetamido]acetic acid

• ChemBase ID: 249396
• Molecular Formular: C11H14N2O5S
• Molecular Mass: 286.30426
• Monoisotopic Mass: 286.06234256
• SMILES: S(=O)(=O)(NCC(=O)NCC(=O)O)c1ccc(cc1)C
• Canonical SMILES: O=C(CNS(=O)(=O)c1ccc(cc1)C)NCC(=O)O
• InChI: InChI=1S/C11H14N2O5S/c1-8-2-4-9(5-3-8)19(17,18)13-6-10(14)12-7-11(15)16/h2-5,13H,6-7H2,1H3,(H,12,14)(H,15,16)
• InChIKey: LESILPKULCPDIL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-(4-methylbenzenesulfonamido)acetamido]acetic acid
• IUPAC Traditional name: [2-(4-methylbenzenesulfonamido)acetamido]acetic acid
• Synonyms: [({[(4-methylphenyl)sulfonyl]amino}acetyl)amino]acetic acid

Database IDs

• CAS Number: 4703-34-8
• MDL Number: MFCD02029744
• PubChem SID: 164305306
• PubChem CID: 286637

CALCULATED PROPERTIES

• Acid pKa: 2.8916898
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -2.8711283
• LogD (pH = 7.4): -3.797454
• Log P: -0.3109259
• Molar Refractivity: 67.0419 cm^3
• Polarizability: 26.613577 Å^3
• Polar Surface Area: 112.57 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 16 - 18°C
• Hydrophobicity(logP): 0.717

Product Information

• Purity: 95%