2-{[4-(methylsulfamoyl)phenyl]formamido}acetic acid

• ChemBase ID: 237487
• Molecular Formular: C10H12N2O5S
• Molecular Mass: 272.27768
• Monoisotopic Mass: 272.04669249
• SMILES: S(=O)(=O)(c1ccc(C(=O)NCC(=O)O)cc1)NC
• Canonical SMILES: CNS(=O)(=O)c1ccc(cc1)C(=O)NCC(=O)O
• InChI: InChI=1S/C10H12N2O5S/c1-11-18(16,17)8-4-2-7(3-5-8)10(15)12-6-9(13)14/h2-5,11H,6H2,1H3,(H,12,15)(H,13,14)
• InChIKey: MMRGZEQCLZAQTR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[4-(methylsulfamoyl)phenyl]formamido}acetic acid
• IUPAC Traditional name: {[4-(methylsulfamoyl)phenyl]formamido}acetic acid
• Synonyms: ({4-[(methylamino)sulfonyl]benzoyl}amino)acetic acid

Database IDs

• MDL Number: MFCD06350978
• PubChem SID: 164293397
• PubChem CID: 2094135

CALCULATED PROPERTIES

• Acid pKa: 2.5844724
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -3.466284
• LogD (pH = 7.4): -4.1534963
• Log P: -0.6447477
• Molar Refractivity: 63.1723 cm^3
• Polarizability: 24.665714 Å^3
• Polar Surface Area: 112.57 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.03

Product Information

• Purity: 95%