N-methyl-4-nitrobenzene-1-sulfonamide

• ChemBase ID: 287387
• Molecular Formular: C7H8N2O4S
• Molecular Mass: 216.21442
• Monoisotopic Mass: 216.02047775
• SMILES: CNS(=O)(=O)c1ccc(cc1)[N+](=O)[O-]
• Canonical SMILES: CNS(=O)(=O)c1ccc(cc1)[N+](=O)[O-]
• InChI: InChI=1S/C7H8N2O4S/c1-8-14(12,13)7-4-2-6(3-5-7)9(10)11/h2-5,8H,1H3
• InChIKey: IHIJFQRUYCEKCZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-methyl-4-nitrobenzene-1-sulfonamide
• IUPAC Traditional name: N-methyl-4-nitrobenzenesulfonamide
• Synonyms: N-Methyl-4-nitrobenzenesulfonamide

Database IDs

• CAS Number: 6319-45-5
• MDL Number: MFCD00277214
• PubChem SID: 180672918
• PubChem CID: 232993

CALCULATED PROPERTIES

• Acid pKa: 9.509039
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.7428992
• LogD (pH = 7.4): 0.7399564
• Log P: 0.74293685
• Molar Refractivity: 49.4331 cm^3
• Polarizability: 19.453283 Å^3
• Polar Surface Area: 89.31 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%