N-cyclohexyl-3-nitrobenzene-1-sulfonamide

• ChemBase ID: 300249
• Molecular Formular: C12H16N2O4S
• Molecular Mass: 284.33144
• Monoisotopic Mass: 284.083078
• SMILES: c1cc(cc(c1)S(=O)(=O)NC1CCCCC1)[N+](=O)[O-]
• Canonical SMILES: [O-][N+](=O)c1cccc(c1)S(=O)(=O)NC1CCCCC1
• InChI: InChI=1S/C12H16N2O4S/c15-14(16)11-7-4-8-12(9-11)19(17,18)13-10-5-2-1-3-6-10/h4,7-10,13H,1-3,5-6H2
• InChIKey: NEMRFPHOJNZVTN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-cyclohexyl-3-nitrobenzene-1-sulfonamide
• IUPAC Traditional name: N-cyclohexyl-3-nitrobenzenesulfonamide
• Synonyms: N-Cyclohexyl-3-nitrobenzenesulfonamide; N-CYCLOHEXYL 3-NITROBENZENESULFONAMIDE

Database IDs

• CAS Number: 93125-79-2
• MDL Number: MFCD00625663

CALCULATED PROPERTIES

• Acid pKa: 9.440795
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.5421634
• LogD (pH = 7.4): 2.5387223
• Log P: 2.5422075
• Molar Refractivity: 70.4473 cm^3
• Polarizability: 27.85624 Å^3
• Polar Surface Area: 89.31 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%; 98%