N-[4-(4-nitrobenzenesulfonyl)(2H4)phenyl]acetamide

• ChemBase ID: 175182
• Molecular Formular: C14H12N2O5S
• Molecular Mass: 320.32048
• Monoisotopic Mass: 320.04669249
• SMILES: c1cc(ccc1S(=O)(=O)c1ccc(cc1)[N+](=O)[O-])NC(=O)C
• Canonical SMILES: CC(=O)Nc1ccc(cc1)S(=O)(=O)c1ccc(cc1)[N+](=O)[O-]
• InChI: InChI=1S/C14H12N2O5S/c1-10(17)15-11-2-6-13(7-3-11)22(20,21)14-8-4-12(5-9-14)16(18)19/h2-9H,1H3,(H,15,17)
• InChIKey: YRZGYZAAOZVGMI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[4-(4-nitrobenzenesulfonyl)(^2H₄)phenyl]acetamide
• IUPAC Traditional name: N-[4-(4-nitrobenzenesulfonyl)(^2H₄)phenyl]acetamide
• Synonyms: N-[4-[(4-Nitrophenyl)sulfonyl]phenyl]acetamide-d4; 4'-[(p-Nitrophenyl)sulfonyl]acetanilide-d4; 4-Acetamido-4'-nitrodiphenyl-d4 Sulfone; NSC 30177-d4; 4-Nitro-4'-acetylaminodiphenyl-d4 Sulfone

Database IDs

• PubChem SID: 164231092
• PubChem CID: 71751040

CALCULATED PROPERTIES

• Acid pKa: 13.494684
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.105775
• LogD (pH = 7.4): 2.1057746
• Log P: 2.105775
• Molar Refractivity: 81.7779 cm^3
• Polarizability: 31.216745 Å^3
• Polar Surface Area: 109.06 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Ethyl Acetate; Methanol
• Apperance: Pale Yellow Solid

DETAILS

Toronto Research Chemicals - N491427

Labelled Dapsone intermediate.

REFERENCES

• Tingle, M., et al.: Brit. J. Clin. Pharmacol., 30, 829 (1990)
• Vage, C., et al.: Toxicol. App. Pharmacol., 129, 309 (1990)