N,4-dimethylbenzene-1-sulfonamide; N-ethyl-2-methylbenzene-1-sulfonamide

• ChemBase ID: 168774
• Molecular Formular: C17H24N2O4S2
• Molecular Mass: 384.51346
• Monoisotopic Mass: 384.11774926
• SMILES: c1ccc(c(c1)S(=O)(=O)NCC)C.c1c(ccc(c1)C)S(=O)(=O)NC
• Canonical SMILES: CNS(=O)(=O)c1ccc(cc1)C.CCNS(=O)(=O)c1ccccc1C
• InChI: InChI=1S/C9H13NO2S.C8H11NO2S/c1-3-10-13(11,12)9-7-5-4-6-8(9)2;1-7-3-5-8(6-4-7)12(10,11)9-2/h4-7,10H,3H2,1-2H3;3-6,9H,1-2H3
• InChIKey: NXFWXESINVLHEI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N,4-dimethylbenzene-1-sulfonamide; N-ethyl-2-methylbenzene-1-sulfonamide
• IUPAC Traditional name: N,4-dimethylbenzenesulfonamide; N-ethyl-2-methylbenzenesulfonamide
• Synonyms: N-Ethyl-2-methylbenzenesulfonamide mixture with N-Ethyl-4-methylbenzenesulfonamide; Sibercizer C6; N-Ethyltoluenesulfonamide(o and p mixture)

Database IDs

• CAS Number: 76902-32-4
• PubChem SID: 162262906
• PubChem CID: 71316673

CALCULATED PROPERTIES

• Acid pKa: 10.390546
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.673177
• LogD (pH = 7.4): 1.672789
• Log P: 1.673182
• Molar Refractivity: 52.9024 cm^3
• Polarizability: 21.053263 Å^3
• Polar Surface Area: 46.17 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - E927050

The compounds exhibit the ability to inhibit tumor growth, shrink (i.e., necrotize) tumors, and prevent tumor formation in humans.

REFERENCES

• Romero, A., et al.: Bioorg. Med. Chem. Lett., 2, 1703 (1992)
• Nagasawa, H., et al.: J. Med. Chem., 38, 1865 (1992)