2-nitro-N,N-dipropylbenzene-1-sulfonamide

• ChemBase ID: 301228
• Molecular Formular: C12H18N2O4S
• Molecular Mass: 286.34732
• Monoisotopic Mass: 286.09872807
• SMILES: CCCN(CCC)S(=O)(=O)c1ccccc1[N+](=O)[O-]
• Canonical SMILES: CCCN(S(=O)(=O)c1ccccc1[N+](=O)[O-])CCC
• InChI: InChI=1S/C12H18N2O4S/c1-3-9-13(10-4-2)19(17,18)12-8-6-5-7-11(12)14(15)16/h5-8H,3-4,9-10H2,1-2H3
• InChIKey: ZUCYFTVGEZEWOI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-nitro-N,N-dipropylbenzene-1-sulfonamide
• IUPAC Traditional name: 2-nitro-N,N-dipropylbenzenesulfonamide
• Synonyms: N,N-Di-n-propyl-2-nitrobenzenesulfonamide

Database IDs

• MDL Number: MFCD00577601

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.7252736
• LogD (pH = 7.4): 2.7252736
• Log P: 2.7252736
• Molar Refractivity: 73.8792 cm^3
• Polarizability: 28.572918 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%