2-methanesulfonamidobenzamide

• ChemBase ID: 124082
• Molecular Formular: C8H10N2O3S
• Molecular Mass: 214.2416
• Monoisotopic Mass: 214.04121319
• SMILES: S(=O)(=O)(Nc1c(C(=O)N)cccc1)C
• Canonical SMILES: NC(=O)c1ccccc1NS(=O)(=O)C
• InChI: InChI=1S/C8H10N2O3S/c1-14(12,13)10-7-5-3-2-4-6(7)8(9)11/h2-5,10H,1H3,(H2,9,11)
• InChIKey: WBXMKLUMWBPNFY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methanesulfonamidobenzamide
• IUPAC Traditional name: 2-methanesulfonamidobenzamide
• Synonyms: 2-(methylsulfonamido)benzamide

Database IDs

• PubChem SID: 162218435
• PubChem CID: 2415953

CALCULATED PROPERTIES

• Acid pKa: 7.515948
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.80666393
• LogD (pH = 7.4): -1.0135318
• Log P: -0.8029747
• Molar Refractivity: 51.8196 cm^3
• Polarizability: 20.389427 Å^3
• Polar Surface Area: 89.26 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true