2-chloro-N,N-diethyl-5-nitrobenzene-1-sulfonamide

• ChemBase ID: 229248
• Molecular Formular: C10H13ClN2O4S
• Molecular Mass: 292.73922
• Monoisotopic Mass: 292.02845559
• SMILES: S(=O)(=O)(c1cc([N+](=O)[O-])ccc1Cl)N(CC)CC
• Canonical SMILES: CCN(S(=O)(=O)c1cc(ccc1Cl)[N+](=O)[O-])CC
• InChI: InChI=1S/C10H13ClN2O4S/c1-3-12(4-2)18(16,17)10-7-8(13(14)15)5-6-9(10)11/h5-7H,3-4H2,1-2H3
• InChIKey: WXIUJTBQHFXCLZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N,N-diethyl-5-nitrobenzene-1-sulfonamide
• IUPAC Traditional name: 2-chloro-N,N-diethyl-5-nitrobenzenesulfonamide
• Synonyms: 2-Chloro-N,N-diethyl-5-nitro-benzenesulfonamide

Database IDs

• CAS Number: 4750-91-8
• MDL Number: MFCD02724572
• PubChem SID: 164285158
• PubChem CID: 5019416

CALCULATED PROPERTIES

• Lipinski's Rule of Five: true
• 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: 26.892256 Å^3
• Polar Surface Area: 83.2 Å^2
• Rotatable Bonds: 4

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.551

Product Information

• Purity: 95%