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

• ChemBase ID: 301380
• Molecular Formular: C14H22N2O4S
• Molecular Mass: 314.40048
• Monoisotopic Mass: 314.13002819
• SMILES: CC(C)CN(CC(C)C)S(=O)(=O)c1ccccc1[N+](=O)[O-]
• Canonical SMILES: CC(CN(S(=O)(=O)c1ccccc1[N+](=O)[O-])CC(C)C)C
• InChI: InChI=1S/C14H22N2O4S/c1-11(2)9-15(10-12(3)4)21(19,20)14-8-6-5-7-13(14)16(17)18/h5-8,11-12H,9-10H2,1-4H3
• InChIKey: AYEZGXSEMRRPDX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00577609

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.4552193
• LogD (pH = 7.4): 3.4552193
• Log P: 3.4552193
• Molar Refractivity: 82.8224 cm^3
• Polarizability: 32.23511 Å^3
• Polar Surface Area: 83.2 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• TSCA Listed: 否

Product Information

• Purity: 97%