N-(2-methylpropyl)-2-nitrobenzene-1-sulfonamide

• ChemBase ID: 301221
• Molecular Formular: C10H14N2O4S
• Molecular Mass: 258.29416
• Monoisotopic Mass: 258.06742794
• SMILES: CC(C)CNS(=O)(=O)c1ccccc1[N+](=O)[O-]
• Canonical SMILES: CC(CNS(=O)(=O)c1ccccc1[N+](=O)[O-])C
• InChI: InChI=1S/C10H14N2O4S/c1-8(2)7-11-17(15,16)10-6-4-3-5-9(10)12(13)14/h3-6,8,11H,7H2,1-2H3
• InChIKey: HFYHGGZLDAECSI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-methylpropyl)-2-nitrobenzene-1-sulfonamide
• IUPAC Traditional name: N-(2-methylpropyl)-2-nitrobenzenesulfonamide
• Synonyms: N-Isobutyl-2-nitrobenzenesulfonamide

Database IDs

• CAS Number: 89840-80-2

CALCULATED PROPERTIES

• Acid pKa: 8.630116
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.9869549
• LogD (pH = 7.4): 1.9653038
• Log P: 1.9872401
• Molar Refractivity: 64.1815 cm^3
• Polarizability: 24.9184 Å^3
• Polar Surface Area: 91.99 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%