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

• ChemBase ID: 229907
• Molecular Formular: C15H17BrN2O4S
• Molecular Mass: 401.27548
• Monoisotopic Mass: 400.00924003
• SMILES: S(=O)(=O)(c1cc(c(cc1)OC)N)Nc1cc(c(cc1)OCC)Br
• Canonical SMILES: CCOc1ccc(cc1Br)NS(=O)(=O)c1ccc(c(c1)N)OC
• InChI: InChI=1S/C15H17BrN2O4S/c1-3-22-14-6-4-10(8-12(14)16)18-23(19,20)11-5-7-15(21-2)13(17)9-11/h4-9,18H,3,17H2,1-2H3
• InChIKey: SMHXXZNWOSBTPP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-N-(3-bromo-4-ethoxyphenyl)-4-methoxybenzene-1-sulfonamide
• IUPAC Traditional name: 3-amino-N-(3-bromo-4-ethoxyphenyl)-4-methoxybenzenesulfonamide
• Synonyms: 3-Amino-N-(3-bromo-4-ethoxy-phenyl)-4-methoxy-benzenesulfonamide

Database IDs

• MDL Number: MFCD03476784
• PubChem SID: 164285817
• PubChem CID: 3769950

CALCULATED PROPERTIES

• Acid pKa: 8.176506
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.441175
• LogD (pH = 7.4): 2.3832262
• Log P: 2.4422033
• Molar Refractivity: 92.8884 cm^3
• Polarizability: 36.09051 Å^3
• Polar Surface Area: 90.65 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.27

Product Information

• Purity: 95%