N,N-dibutyl-4-nitrobenzene-1-sulfonamide

• ChemBase ID: 300266
• Molecular Formular: C14H22N2O4S
• Molecular Mass: 314.40048
• Monoisotopic Mass: 314.13002819
• SMILES: CCCCN(CCCC)S(=O)(=O)c1ccc(cc1)[N+](=O)[O-]
• Canonical SMILES: CCCCN(S(=O)(=O)c1ccc(cc1)[N+](=O)[O-])CCCC
• InChI: InChI=1S/C14H22N2O4S/c1-3-5-11-15(12-6-4-2)21(19,20)14-9-7-13(8-10-14)16(17)18/h7-10H,3-6,11-12H2,1-2H3
• InChIKey: HAWIWTYMXNVQBJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N,N-dibutyl-4-nitrobenzene-1-sulfonamide
• IUPAC Traditional name: N,N-dibutyl-4-nitrobenzenesulfonamide
• Synonyms: N,N-Di-n-butyl-4-nitrobenzenesulfonamide

Database IDs

• MDL Number: MFCD01212725

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.6144109
• LogD (pH = 7.4): 3.6144109
• Log P: 3.6144109
• Molar Refractivity: 83.0812 cm^3
• Polarizability: 32.230698 Å^3
• Polar Surface Area: 83.2 Å^2
• Rotatable Bonds: 8
• 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%