4-chloro-N-ethyl-3-nitro-N-phenylbenzene-1-sulfonamide

• ChemBase ID: 229251
• Molecular Formular: C14H13ClN2O4S
• Molecular Mass: 340.78202
• Monoisotopic Mass: 340.02845559
• SMILES: S(=O)(=O)(c1cc([N+](=O)[O-])c(cc1)Cl)N(c1ccccc1)CC
• Canonical SMILES: CCN(S(=O)(=O)c1ccc(c(c1)[N+](=O)[O-])Cl)c1ccccc1
• InChI: InChI=1S/C14H13ClN2O4S/c1-2-16(11-6-4-3-5-7-11)22(20,21)12-8-9-13(15)14(10-12)17(18)19/h3-10H,2H2,1H3
• InChIKey: ZQNDSTJXPOGQQT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-N-ethyl-3-nitro-N-phenylbenzene-1-sulfonamide
• IUPAC Traditional name: 4-chloro-N-ethyl-3-nitro-N-phenylbenzenesulfonamide
• Synonyms: 4-Chloro-N-ethyl-3-nitro-N-phenyl-benzenesulfonamide

Database IDs

• MDL Number: MFCD02724844
• PubChem SID: 164285161
• PubChem CID: 5019418

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.585424
• LogD (pH = 7.4): 3.585424
• Log P: 3.585424
• Molar Refractivity: 84.665 cm^3
• Polarizability: 32.724373 Å^3
• Polar Surface Area: 83.2 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 122 - 124°C
• Hydrophobicity(logP): 3.581

Product Information

• Purity: 95%