N-ethyl-2-nitro-N-phenylbenzene-1-sulfonamide

• ChemBase ID: 301450
• Molecular Formular: C14H14N2O4S
• Molecular Mass: 306.33696
• Monoisotopic Mass: 306.06742794
• SMILES: CCN(c1ccccc1)S(=O)(=O)c1ccccc1[N+](=O)[O-]
• Canonical SMILES: CCN(S(=O)(=O)c1ccccc1[N+](=O)[O-])c1ccccc1
• InChI: InChI=1S/C14H14N2O4S/c1-2-15(12-8-4-3-5-9-12)21(19,20)14-11-7-6-10-13(14)16(17)18/h3-11H,2H2,1H3
• InChIKey: NPJNXMOLTGZEHG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-ethyl-2-nitro-N-phenylbenzene-1-sulfonamide
• IUPAC Traditional name: N-ethyl-2-nitro-N-phenylbenzenesulfonamide
• Synonyms: N-Ethyl-2-nitro-N-phenylbenzenesulfonamide

Database IDs

• CAS Number: 81-09-4
• EC Number: 201-323-1
• MDL Number: MFCD01211981

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.9813793
• LogD (pH = 7.4): 2.9813793
• Log P: 2.9813793
• Molar Refractivity: 79.8602 cm^3
• Polarizability: 30.768246 Å^3
• Polar Surface Area: 83.2 Å^2
• Rotatable Bonds: 4
• 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%