2-amino-N-[3-(methylsulfamoyl)phenyl]acetamide hydrochloride

• ChemBase ID: 268876
• Molecular Formular: C9H14ClN3O3S
• Molecular Mass: 279.74376
• Monoisotopic Mass: 279.04444
• SMILES: S(=O)(=O)(c1cc(NC(=O)CN)ccc1)NC.Cl
• Canonical SMILES: NCC(=O)Nc1cccc(c1)S(=O)(=O)NC.Cl
• InChI: InChI=1S/C9H13N3O3S.ClH/c1-11-16(14,15)8-4-2-3-7(5-8)12-9(13)6-10;/h2-5,11H,6,10H2,1H3,(H,12,13);1H
• InChIKey: ZUPUSLCEVBGMSN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-N-[3-(methylsulfamoyl)phenyl]acetamide hydrochloride
• IUPAC Traditional name: 2-amino-N-[3-(methylsulfamoyl)phenyl]acetamide hydrochloride
• Synonyms: 2-amino-N-[3-(methylsulfamoyl)phenyl]acetamide hydrochloride

Database IDs

• MDL Number: MFCD17480355
• PubChem SID: 164324786
• PubChem CID: 50988536

CALCULATED PROPERTIES

• Acid pKa: 10.044928
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -3.2561398
• LogD (pH = 7.4): -1.5625117
• Log P: -0.88346684
• Molar Refractivity: 61.3353 cm^3
• Polarizability: 23.90768 Å^3
• Polar Surface Area: 101.29 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 249 - 251°C
• Hydrophobicity(logP): -0.649

Product Information

• Purity: 95%