N-methyl-2-nitrobenzene-1-sulfonamide

• ChemBase ID: 43563
• Molecular Formular: C7H8N2O4S
• Molecular Mass: 216.21442
• Monoisotopic Mass: 216.02047775
• SMILES: c1ccc(c(c1)S(=O)(=O)NC)[N+](=O)[O-]
• Canonical SMILES: CNS(=O)(=O)c1ccccc1[N+](=O)[O-]
• InChI: InChI=1S/C7H8N2O4S/c1-8-14(12,13)7-5-3-2-4-6(7)9(10)11/h2-5,8H,1H3
• InChIKey: DLJPYODODWSDBI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-methyl-2-nitrobenzene-1-sulfonamide
• IUPAC Traditional name: N-methyl-2-nitrobenzenesulfonamide
• Synonyms: N-Methyl-2-nitrobenzenesulfonamide; 2-(N-Methylsulphamoyl)nitrobenzene; 2-[(Methylamino)sulphonyl]nitrobenzene; N-Methyl-2-nitrobenzenesulphonamide

Database IDs

• CAS Number: 23530-40-7
• MDL Number: MFCD01115621
• PubChem SID: 162048326
• PubChem CID: 264906

CALCULATED PROPERTIES

• Acid pKa: 8.641102
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.7426589
• LogD (pH = 7.4): 0.72153175
• Log P: 0.74293685
• Molar Refractivity: 50.4373 cm^3
• Polarizability: 19.457483 Å^3
• Polar Surface Area: 91.99 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 109 - 111 °C; 109-111°C

Safety Information

• Storage Warning: Harmful; IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%