N-cyclohexyl-2-nitrobenzene-1-sulfonamide

• ChemBase ID: 301192
• Molecular Formular: C12H16N2O4S
• Molecular Mass: 284.33144
• Monoisotopic Mass: 284.083078
• SMILES: c1ccc(c(c1)[N+](=O)[O-])S(=O)(=O)NC1CCCCC1
• Canonical SMILES: [O-][N+](=O)c1ccccc1S(=O)(=O)NC1CCCCC1
• InChI: InChI=1S/C12H16N2O4S/c15-14(16)11-8-4-5-9-12(11)19(17,18)13-10-6-2-1-3-7-10/h4-5,8-10,13H,1-3,6-7H2
• InChIKey: MLDBPBAIRZLOJF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-cyclohexyl-2-nitrobenzene-1-sulfonamide
• IUPAC Traditional name: N-cyclohexyl-2-nitrobenzenesulfonamide
• Synonyms: N-Cyclohexyl-2-nitrobenzenesulfonamide

Database IDs

• MDL Number: MFCD00436909

CALCULATED PROPERTIES

• Acid pKa: 8.620727
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.5419161
• LogD (pH = 7.4): 2.519807
• Log P: 2.5422075
• Molar Refractivity: 71.4515 cm^3
• Polarizability: 27.860918 Å^3
• Polar Surface Area: 91.99 Å^2
• Rotatable Bonds: 3
• 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%