N-ethyl-N-[(4-methylphenyl)methyl]-2-nitrobenzene-1-sulfonamide

• ChemBase ID: 301736
• Molecular Formular: C16H18N2O4S
• Molecular Mass: 334.39012
• Monoisotopic Mass: 334.09872807
• SMILES: CCN(Cc1ccc(cc1)C)S(=O)(=O)c1ccccc1[N+](=O)[O-]
• Canonical SMILES: CCN(S(=O)(=O)c1ccccc1[N+](=O)[O-])Cc1ccc(cc1)C
• InChI: InChI=1S/C16H18N2O4S/c1-3-17(12-14-10-8-13(2)9-11-14)23(21,22)16-7-5-4-6-15(16)18(19)20/h4-11H,3,12H2,1-2H3
• InChIKey: XPJKNBKPLZFMST-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-ethyl-N-[(4-methylphenyl)methyl]-2-nitrobenzene-1-sulfonamide
• IUPAC Traditional name: N-ethyl-N-[(4-methylphenyl)methyl]-2-nitrobenzenesulfonamide
• Synonyms: N-Ethyl-N-(4-methylbenzyl)-2-nitrobenzenesulfonamide

Database IDs

• MDL Number: MFCD22683152

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.5613153
• LogD (pH = 7.4): 3.5613153
• Log P: 3.5613153
• Molar Refractivity: 89.7364 cm^3
• Polarizability: 34.365707 Å^3
• Polar Surface Area: 83.2 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37-60
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501

Product Information

• Purity: 97%