4-chloro-N-(2-ethoxyphenyl)benzene-1-sulfonamide

• ChemBase ID: 250971
• Molecular Formular: C14H14ClNO3S
• Molecular Mass: 311.78386
• Monoisotopic Mass: 311.03829199
• SMILES: S(=O)(=O)(Nc1c(OCC)cccc1)c1ccc(cc1)Cl
• Canonical SMILES: CCOc1ccccc1NS(=O)(=O)c1ccc(cc1)Cl
• InChI: InChI=1S/C14H14ClNO3S/c1-2-19-14-6-4-3-5-13(14)16-20(17,18)12-9-7-11(15)8-10-12/h3-10,16H,2H2,1H3
• InChIKey: OEKWWENFBRJUAM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-N-(2-ethoxyphenyl)benzene-1-sulfonamide
• IUPAC Traditional name: 4-chloro-N-(2-ethoxyphenyl)benzenesulfonamide
• Synonyms: 4-chloro-N-(2-ethoxyphenyl)benzene-1-sulfonamide

Database IDs

• MDL Number: MFCD00784292
• PubChem SID: 164306881
• PubChem CID: 710432

CALCULATED PROPERTIES

• Acid pKa: 7.0657625
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.2537901
• LogD (pH = 7.4): 2.860142
• Log P: 3.2640924
• Molar Refractivity: 78.9068 cm^3
• Polarizability: 31.446136 Å^3
• Polar Surface Area: 55.4 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.085

Product Information

• Purity: 95%