N,N-diethyl-4-nitrobenzene-1-sulfonamide

• ChemBase ID: 292127
• Molecular Formular: C10H14N2O4S
• Molecular Mass: 258.29416
• Monoisotopic Mass: 258.06742794
• SMILES: O=S(=O)(c1ccc([N+](=O)[O-])cc1)N(CC)CC
• Canonical SMILES: CCN(S(=O)(=O)c1ccc(cc1)[N+](=O)[O-])CC
• InChI: InChI=1S/C10H14N2O4S/c1-3-11(4-2)17(15,16)10-7-5-9(6-8-10)12(13)14/h5-8H,3-4H2,1-2H3
• InChIKey: SONXVVRXIQJXIP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N,N-diethyl-4-nitrobenzene-1-sulfonamide
• IUPAC Traditional name: N,N-diethyl-4-nitrobenzenesulfonamide
• Synonyms: N,N-Diethyl-4-nitrobenzenesulfonamide

Database IDs

• CAS Number: 89840-82-4
• MDL Number: MFCD00451495
• PubChem SID: 180677658
• PubChem CID: 745341

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.6802288
• LogD (pH = 7.4): 1.6802288
• Log P: 1.6802288
• Molar Refractivity: 63.827 cm^3
• Polarizability: 24.913914 Å^3
• Polar Surface Area: 80.52 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%