2-(4-acetamidobenzenesulfonamido)propanoic acid

• ChemBase ID: 234038
• Molecular Formular: C11H14N2O5S
• Molecular Mass: 286.30426
• Monoisotopic Mass: 286.06234256
• SMILES: S(=O)(=O)(NC(C(=O)O)C)c1ccc(NC(=O)C)cc1
• Canonical SMILES: CC(=O)Nc1ccc(cc1)S(=O)(=O)NC(C(=O)O)C
• InChI: InChI=1S/C11H14N2O5S/c1-7(11(15)16)13-19(17,18)10-5-3-9(4-6-10)12-8(2)14/h3-7,13H,1-2H3,(H,12,14)(H,15,16)
• InChIKey: MICBDQHPLNZBLY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-acetamidobenzenesulfonamido)propanoic acid
• IUPAC Traditional name: 2-(4-acetamidobenzenesulfonamido)propanoic acid
• Synonyms: 2-({[4-(acetylamino)phenyl]sulfonyl}amino)propanoic acid

Database IDs

• MDL Number: MFCD00431977
• PubChem SID: 164289948
• PubChem CID: 3393223

CALCULATED PROPERTIES

• Acid pKa: 2.879079
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -2.4840064
• LogD (pH = 7.4): -3.4004786
• Log P: 0.08741057
• Molar Refractivity: 68.5541 cm^3
• Polarizability: 26.672714 Å^3
• Polar Surface Area: 112.57 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 209 - 211°C
• Hydrophobicity(logP): 0.558

Product Information

• Purity: 95%