5-amino-N-(3-bromo-4-ethoxyphenyl)-2-chlorobenzene-1-sulfonamide

• ChemBase ID: 229932
• Molecular Formular: C14H14BrClN2O3S
• Molecular Mass: 405.69456
• Monoisotopic Mass: 403.959703
• SMILES: S(=O)(=O)(c1cc(N)ccc1Cl)Nc1cc(c(cc1)OCC)Br
• Canonical SMILES: CCOc1ccc(cc1Br)NS(=O)(=O)c1cc(N)ccc1Cl
• InChI: InChI=1S/C14H14BrClN2O3S/c1-2-21-13-6-4-10(8-11(13)15)18-22(19,20)14-7-9(17)3-5-12(14)16/h3-8,18H,2,17H2,1H3
• InChIKey: CYVQTNHQRHRCMM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-amino-N-(3-bromo-4-ethoxyphenyl)-2-chlorobenzene-1-sulfonamide
• IUPAC Traditional name: 5-amino-N-(3-bromo-4-ethoxyphenyl)-2-chlorobenzenesulfonamide
• Synonyms: 5-Amino-N-(3-bromo-4-ethoxy-phenyl)-2-chloro-benzenesulfonamide

Database IDs

• MDL Number: MFCD03480261
• PubChem SID: 164285842
• PubChem CID: 3866645

CALCULATED PROPERTIES

• Acid pKa: 7.2151136
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.196498
• LogD (pH = 7.4): 2.8705544
• Log P: 3.2039192
• Molar Refractivity: 91.23 cm^3
• Polarizability: 35.50485 Å^3
• Polar Surface Area: 81.42 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.654

Product Information

• Purity: 95%