2-nitro-N-(2-phenylethyl)benzene-1-sulfonamide

• ChemBase ID: 301610
• Molecular Formular: C14H14N2O4S
• Molecular Mass: 306.33696
• Monoisotopic Mass: 306.06742794
• SMILES: c1ccc(cc1)CCNS(=O)(=O)c1ccccc1[N+](=O)[O-]
• Canonical SMILES: [O-][N+](=O)c1ccccc1S(=O)(=O)NCCc1ccccc1
• InChI: InChI=1S/C14H14N2O4S/c17-16(18)13-8-4-5-9-14(13)21(19,20)15-11-10-12-6-2-1-3-7-12/h1-9,15H,10-11H2
• InChIKey: TYLQUNDUNLQKGK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-nitro-N-(2-phenylethyl)benzene-1-sulfonamide
• IUPAC Traditional name: 2-nitro-N-(2-phenylethyl)benzenesulfonamide
• Synonyms: 2-Nitro-N-phenethylbenzenesulfonamide; 2-Nitro-N-(2-phenylethyl)benzenesulfonamide

Database IDs

• MDL Number: MFCD01211983

CALCULATED PROPERTIES

• Acid pKa: 8.629886
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.755786
• LogD (pH = 7.4): 2.7341237
• Log P: 2.756071
• Molar Refractivity: 79.8049 cm^3
• Polarizability: 30.774853 Å^3
• Polar Surface Area: 91.99 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%