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

• ChemBase ID: 229836
• Molecular Formular: C15H17BrN2O4S
• Molecular Mass: 401.27548
• Monoisotopic Mass: 400.00924003
• SMILES: S(=O)(=O)(c1cc(N)ccc1OC)Nc1cc(c(cc1)OCC)Br
• Canonical SMILES: CCOc1ccc(cc1Br)NS(=O)(=O)c1cc(N)ccc1OC
• InChI: InChI=1S/C15H17BrN2O4S/c1-3-22-13-7-5-11(9-12(13)16)18-23(19,20)15-8-10(17)4-6-14(15)21-2/h4-9,18H,3,17H2,1-2H3
• InChIKey: YJQRIOMALFYHQI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-amino-N-(3-bromo-4-ethoxyphenyl)-2-methoxybenzene-1-sulfonamide
• IUPAC Traditional name: 5-amino-N-(3-bromo-4-ethoxyphenyl)-2-methoxybenzenesulfonamide
• Synonyms: 5-Amino-N-(3-bromo-4-ethoxy-phenyl)-2-methoxy-benzenesulfonamide

Database IDs

• MDL Number: MFCD03478377
• PubChem SID: 164285746
• PubChem CID: 4583532

CALCULATED PROPERTIES

• Acid pKa: 7.1058784
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.4313304
• LogD (pH = 7.4): 2.0576093
• Log P: 2.4422033
• Molar Refractivity: 92.8884 cm^3
• Polarizability: 36.091522 Å^3
• Polar Surface Area: 90.65 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.61

Product Information

• Purity: 95%