4-nitro-N,N-bis(propan-2-yl)benzene-1-sulfonamide

• ChemBase ID: 301513
• Molecular Formular: C12H18N2O4S
• Molecular Mass: 286.34732
• Monoisotopic Mass: 286.09872807
• SMILES: CC(C)N(C(C)C)S(=O)(=O)c1ccc(cc1)[N+](=O)[O-]
• Canonical SMILES: CC(N(S(=O)(=O)c1ccc(cc1)[N+](=O)[O-])C(C)C)C
• InChI: InChI=1S/C12H18N2O4S/c1-9(2)13(10(3)4)19(17,18)12-7-5-11(6-8-12)14(15)16/h5-10H,1-4H3
• InChIKey: JYPKFNWLTCFFNZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-nitro-N,N-bis(propan-2-yl)benzene-1-sulfonamide
• IUPAC Traditional name: N,N-diisopropyl-4-nitrobenzenesulfonamide
• Synonyms: N,N-Diisopropyl-2-nitrobenzenesulfonamide

Database IDs

• MDL Number: MFCD00543043

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.5133789
• LogD (pH = 7.4): 2.5133789
• Log P: 2.5133789
• Molar Refractivity: 73.6688 cm^3
• Polarizability: 28.568502 Å^3
• Polar Surface Area: 83.2 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• TSCA Listed: 否

Product Information

• Purity: 97%