4-methyl-N'-oxo-N-propylbenzene-1-sulfonohydrazide

• ChemBase ID: 175511
• Molecular Formular: C10H14N2O3S
• Molecular Mass: 242.29476
• Monoisotopic Mass: 242.07251332
• SMILES: c1cc(ccc1S(=O)(=O)N(CCC)N=O)C
• Canonical SMILES: CCCN(S(=O)(=O)c1ccc(cc1)C)N=O
• InChI: InChI=1S/C10H14N2O3S/c1-3-8-12(11-13)16(14,15)10-6-4-9(2)5-7-10/h4-7H,3,8H2,1-2H3
• InChIKey: PTHJBDWJYAWGNI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methyl-N'-oxo-N-propylbenzene-1-sulfonohydrazide
• IUPAC Traditional name: 4-methyl-N'-oxo-N-propylbenzenesulfonohydrazide
• Synonyms: 4-Methyl-N-nitroso-N-propylbenzenesulfonamide; N-Nitroso-N-propyl-p-toluenesulfonamide

Database IDs

• CAS Number: 33469-51-1
• PubChem SID: 164231421
• PubChem CID: 53302020

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.8058627
• LogD (pH = 7.4): 2.8058627
• Log P: 2.8058627
• Molar Refractivity: 62.7835 cm^3
• Polarizability: 23.984816 Å^3
• Polar Surface Area: 66.81 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - N545730

Precursor of Diazopropane. Carcinogen.

REFERENCES

• Hecker, L.I., et al.: Cancer Res., 43, 4078 (1983)