4-chloro-N,N-diethyl-3-nitrobenzene-1-sulfonamide

• ChemBase ID: 124876
• Molecular Formular: C10H13ClN2O4S
• Molecular Mass: 292.73922
• Monoisotopic Mass: 292.02845559
• SMILES: S(=O)(=O)(c1cc([N+](=O)[O-])c(cc1)Cl)N(CC)CC
• Canonical SMILES: CCN(S(=O)(=O)c1ccc(c(c1)[N+](=O)[O-])Cl)CC
• InChI: InChI=1S/C10H13ClN2O4S/c1-3-12(4-2)18(16,17)8-5-6-9(11)10(7-8)13(14)15/h5-7H,3-4H2,1-2H3
• InChIKey: PQUNWYHOMQGOAT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-N,N-diethyl-3-nitrobenzene-1-sulfonamide
• IUPAC Traditional name: 4-chloro-N,N-diethyl-3-nitrobenzenesulfonamide
• Synonyms: 4-chloro-N,N-diethyl-3-nitrobenzenesulfonamide; 4-Chloro-N,N-diethyl-3-nitro-benzenesulfonamide

Database IDs

• CAS Number: 127-53-7
• MDL Number: MFCD00447239
• PubChem SID: 162219229
• PubChem CID: 2833646

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.2842734
• LogD (pH = 7.4): 2.2842734
• Log P: 2.2842734
• Molar Refractivity: 69.636 cm^3
• Polarizability: 26.898272 Å^3
• Polar Surface Area: 83.2 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 88 - 91°C
• Hydrophobicity(logP): 2.651

Product Information

• Purity: 95%