N,N-dibutyl-2-nitrobenzene-1-sulfonamide

• ChemBase ID: 301294
• Molecular Formular: C14H22N2O4S
• Molecular Mass: 314.40048
• Monoisotopic Mass: 314.13002819
• SMILES: CCCCN(CCCC)S(=O)(=O)c1ccccc1[N+](=O)[O-]
• Canonical SMILES: CCCCN(S(=O)(=O)c1ccccc1[N+](=O)[O-])CCCC
• InChI: InChI=1S/C14H22N2O4S/c1-3-5-11-15(12-6-4-2)21(19,20)14-10-8-7-9-13(14)16(17)18/h7-10H,3-6,11-12H2,1-2H3
• InChIKey: YCSFWZYDMYDWBW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N,N-dibutyl-2-nitrobenzene-1-sulfonamide
• IUPAC Traditional name: N,N-dibutyl-2-nitrobenzenesulfonamide
• Synonyms: N,N-Di-n-butyl-2-nitrobenzenesulfonamide

Database IDs

• CAS Number: 349397-42-8
• MDL Number: MFCD01212801

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: 32.235115 Å^3
• Polar Surface Area: 83.2 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• TSCA Listed: 否

Product Information

• Purity: 97%