N-cycloheptyl-2-nitrobenzene-1-sulfonamide

• ChemBase ID: 301507
• Molecular Formular: C13H18N2O4S
• Molecular Mass: 298.35802
• Monoisotopic Mass: 298.09872807
• SMILES: c1ccc(c(c1)[N+](=O)[O-])S(=O)(=O)NC1CCCCCC1
• Canonical SMILES: [O-][N+](=O)c1ccccc1S(=O)(=O)NC1CCCCCC1
• InChI: InChI=1S/C13H18N2O4S/c16-15(17)12-9-5-6-10-13(12)20(18,19)14-11-7-3-1-2-4-8-11/h5-6,9-11,14H,1-4,7-8H2
• InChIKey: WAUMMPTYQUZBCV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-cycloheptyl-2-nitrobenzene-1-sulfonamide
• IUPAC Traditional name: N-cycloheptyl-2-nitrobenzenesulfonamide
• Synonyms: N-Cycloheptyl-2-nitrobenzenesulfonamide

Database IDs

• MDL Number: MFCD00784355

CALCULATED PROPERTIES

• Acid pKa: 8.620727
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.9864848
• LogD (pH = 7.4): 2.9643757
• Log P: 2.986776
• Molar Refractivity: 76.0525 cm^3
• Polarizability: 29.689333 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%