N-(4-amino-2-phenoxyphenyl)methanesulfonamide

• ChemBase ID: 160393
• Molecular Formular: C13H14N2O3S
• Molecular Mass: 278.32686
• Monoisotopic Mass: 278.07251332
• SMILES: c1(ccc(cc1Oc1ccccc1)N)NS(=O)(=O)C
• Canonical SMILES: Nc1ccc(c(c1)Oc1ccccc1)NS(=O)(=O)C
• InChI: InChI=1S/C13H14N2O3S/c1-19(16,17)15-12-8-7-10(14)9-13(12)18-11-5-3-2-4-6-11/h2-9,15H,14H2,1H3
• InChIKey: YOLBGXWXHOCLMI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(4-amino-2-phenoxyphenyl)methanesulfonamide
• IUPAC Traditional name: N-(4-amino-2-phenoxyphenyl)methanesulfonamide
• Synonyms: N-(4-Amino-2-phenoxyphenyl)methanesulfonamide

Database IDs

• CAS Number: 51765-60-7
• PubChem SID: 162254528
• PubChem CID: 10731286

CALCULATED PROPERTIES

• Acid pKa: 9.43843
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.0083991
• LogD (pH = 7.4): 1.014092
• Log P: 1.0177462
• Molar Refractivity: 73.6824 cm^3
• Polarizability: 28.950573 Å^3
• Polar Surface Area: 81.42 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - A621600

A metabolite of Nimesulide (N477500).

REFERENCES

• Belisario, M., et al.: Toxicology, 108, 101 (1996)
• Wang, M., et al.: Drug Metab. Dispos., 26, 98 (1996)