2-(N-methyl4-acetamidobenzenesulfonamido)acetic acid

• ChemBase ID: 232033
• Molecular Formular: C11H14N2O5S
• Molecular Mass: 286.30426
• Monoisotopic Mass: 286.06234256
• SMILES: S(=O)(=O)(N(CC(=O)O)C)c1ccc(NC(=O)C)cc1
• Canonical SMILES: OC(=O)CN(S(=O)(=O)c1ccc(cc1)NC(=O)C)C
• InChI: InChI=1S/C11H14N2O5S/c1-8(14)12-9-3-5-10(6-4-9)19(17,18)13(2)7-11(15)16/h3-6H,7H2,1-2H3,(H,12,14)(H,15,16)
• InChIKey: XSIMQRXFVODVTO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(N-methyl4-acetamidobenzenesulfonamido)acetic acid
• IUPAC Traditional name: (N-methyl4-acetamidobenzenesulfonamido)acetic acid
• Synonyms: [(4-Acetylamino-benzenesulfonyl)-methyl-amino]-acetic acid

Database IDs

• CAS Number: 99842-24-7
• MDL Number: MFCD03987301
• PubChem SID: 164287943
• PubChem CID: 1242606

CALCULATED PROPERTIES

• Acid pKa: 2.919334
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -2.793178
• LogD (pH = 7.4): -3.741097
• Log P: -0.2576776
• Molar Refractivity: 68.9569 cm^3
• Polarizability: 26.672585 Å^3
• Polar Surface Area: 103.78 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 225 - 227°C
• Hydrophobicity(logP): 0.726

Product Information

• Purity: 95%