2-methyl-5-sulfamoylbenzamide

• ChemBase ID: 273838
• Molecular Formular: C8H10N2O3S
• Molecular Mass: 214.2416
• Monoisotopic Mass: 214.04121319
• SMILES: S(=O)(=O)(c1cc(C(=O)N)c(cc1)C)N
• Canonical SMILES: NC(=O)c1cc(ccc1C)S(=O)(=O)N
• InChI: InChI=1S/C8H10N2O3S/c1-5-2-3-6(14(10,12)13)4-7(5)8(9)11/h2-4H,1H3,(H2,9,11)(H2,10,12,13)
• InChIKey: BZWIKRDSKCFXPT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-5-sulfamoylbenzamide
• IUPAC Traditional name: 2-methyl-5-sulfamoylbenzamide
• Synonyms: 2-methyl-5-sulfamoylbenzamide

Database IDs

• MDL Number: MFCD11646531
• PubChem SID: 164329748
• PubChem CID: 12578651

CALCULATED PROPERTIES

• Acid pKa: 10.193501
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.05666964
• LogD (pH = 7.4): -0.057279944
• Log P: -0.056661732
• Molar Refractivity: 52.3355 cm^3
• Polarizability: 20.28656 Å^3
• Polar Surface Area: 103.25 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 192 - 194°C
• Hydrophobicity(logP): -0.531

Product Information

• Purity: 95%