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

• ChemBase ID: 229839
• Molecular Formular: C15H17BrN2O3S
• Molecular Mass: 385.27608
• Monoisotopic Mass: 384.01432541
• SMILES: S(=O)(=O)(c1cc(N)ccc1C)Nc1cc(c(cc1)OCC)Br
• Canonical SMILES: CCOc1ccc(cc1Br)NS(=O)(=O)c1cc(N)ccc1C
• InChI: InChI=1S/C15H17BrN2O3S/c1-3-21-14-7-6-12(9-13(14)16)18-22(19,20)15-8-11(17)5-4-10(15)2/h4-9,18H,3,17H2,1-2H3
• InChIKey: RYDJUQGNBWTTCU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-amino-N-(3-bromo-4-ethoxyphenyl)-2-methylbenzene-1-sulfonamide
• IUPAC Traditional name: 5-amino-N-(3-bromo-4-ethoxyphenyl)-2-methylbenzenesulfonamide
• Synonyms: 5-Amino-N-(3-bromo-4-ethoxy-phenyl)-2-methyl-benzenesulfonamide

Database IDs

• MDL Number: MFCD03970373
• PubChem SID: 164285749
• PubChem CID: 5006322

CALCULATED PROPERTIES

• Acid pKa: 8.003737
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.1113665
• LogD (pH = 7.4): 3.0288746
• Log P: 3.1132958
• Molar Refractivity: 91.4664 cm^3
• Polarizability: 35.28193 Å^3
• Polar Surface Area: 81.42 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.563

Product Information

• Purity: 95%