3-amino-N-(3-bromo-4-ethoxyphenyl)-4-chlorobenzene-1-sulfonamide

• ChemBase ID: 229835
• Molecular Formular: C14H14BrClN2O3S
• Molecular Mass: 405.69456
• Monoisotopic Mass: 403.959703
• SMILES: S(=O)(=O)(c1cc(c(cc1)Cl)N)Nc1cc(c(cc1)OCC)Br
• Canonical SMILES: CCOc1ccc(cc1Br)NS(=O)(=O)c1ccc(c(c1)N)Cl
• InChI: InChI=1S/C14H14BrClN2O3S/c1-2-21-14-6-3-9(7-11(14)15)18-22(19,20)10-4-5-12(16)13(17)8-10/h3-8,18H,2,17H2,1H3
• InChIKey: KABZOKGIXUQSAP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-N-(3-bromo-4-ethoxyphenyl)-4-chlorobenzene-1-sulfonamide
• IUPAC Traditional name: 3-amino-N-(3-bromo-4-ethoxyphenyl)-4-chlorobenzenesulfonamide
• Synonyms: 3-Amino-N-(3-bromo-4-ethoxy-phenyl)-4-chloro-benzenesulfonamide

Database IDs

• MDL Number: MFCD03478287
• PubChem SID: 164285745
• PubChem CID: 3738427

CALCULATED PROPERTIES

• Acid pKa: 7.9327264
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.2024913
• LogD (pH = 7.4): 3.106516
• Log P: 3.2039192
• Molar Refractivity: 91.23 cm^3
• Polarizability: 35.496513 Å^3
• Polar Surface Area: 81.42 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.954

Product Information

• Purity: 95%