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

• ChemBase ID: 229499
• Molecular Formular: C14H15ClN2O3S
• Molecular Mass: 326.7985
• Monoisotopic Mass: 326.04919103
• SMILES: S(=O)(=O)(c1cc(N)ccc1Cl)Nc1ccc(cc1)OCC
• Canonical SMILES: CCOc1ccc(cc1)NS(=O)(=O)c1cc(N)ccc1Cl
• InChI: InChI=1S/C14H15ClN2O3S/c1-2-20-12-6-4-11(5-7-12)17-21(18,19)14-9-10(16)3-8-13(14)15/h3-9,17H,2,16H2,1H3
• InChIKey: SBUJUALJFGVVIF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-amino-2-chloro-N-(4-ethoxyphenyl)benzene-1-sulfonamide
• IUPAC Traditional name: 5-amino-2-chloro-N-(4-ethoxyphenyl)benzenesulfonamide
• Synonyms: 5-Amino-2-chloro-N-(4-ethoxy-phenyl)-benzenesulfonamide

Database IDs

• MDL Number: MFCD02696244
• PubChem SID: 164285409
• PubChem CID: 3251302

CALCULATED PROPERTIES

• Acid pKa: 7.297542
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.428979
• LogD (pH = 7.4): 2.138463
• Log P: 2.4351666
• Molar Refractivity: 83.6072 cm^3
• Polarizability: 32.612854 Å^3
• Polar Surface Area: 81.42 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.937

Product Information

• Purity: 95%