5-amino-N-(4-ethoxyphenyl)-2-methylbenzene-1-sulfonamide

• ChemBase ID: 229666
• Molecular Formular: C15H18N2O3S
• Molecular Mass: 306.38002
• Monoisotopic Mass: 306.10381345
• SMILES: S(=O)(=O)(c1cc(N)ccc1C)Nc1ccc(cc1)OCC
• Canonical SMILES: CCOc1ccc(cc1)NS(=O)(=O)c1cc(N)ccc1C
• InChI: InChI=1S/C15H18N2O3S/c1-3-20-14-8-6-13(7-9-14)17-21(18,19)15-10-12(16)5-4-11(15)2/h4-10,17H,3,16H2,1-2H3
• InChIKey: CBBGPWPJNGICPR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD03148369
• PubChem SID: 164285576
• PubChem CID: 3310244

CALCULATED PROPERTIES

• Acid pKa: 8.106956
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.3425817
• LogD (pH = 7.4): 2.2762885
• Log P: 2.3445432
• Molar Refractivity: 83.8436 cm^3
• Polarizability: 32.45634 Å^3
• Polar Surface Area: 81.42 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.769

Product Information

• Purity: 95%