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

• ChemBase ID: 231398
• Molecular Formular: C14H15BrN2O4S
• Molecular Mass: 387.2489
• Monoisotopic Mass: 385.99358997
• SMILES: S(=O)(=O)(c1cc(N)ccc1OC)Nc1cc(c(cc1)OC)Br
• Canonical SMILES: COc1ccc(cc1Br)NS(=O)(=O)c1cc(N)ccc1OC
• InChI: InChI=1S/C14H15BrN2O4S/c1-20-12-6-4-10(8-11(12)15)17-22(18,19)14-7-9(16)3-5-13(14)21-2/h3-8,17H,16H2,1-2H3
• InChIKey: AEAUSIDVJOZKDB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD03480266
• PubChem SID: 164287308
• PubChem CID: 3871130

CALCULATED PROPERTIES

• Acid pKa: 7.107997
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.0745666
• LogD (pH = 7.4): 1.7018175
• Log P: 2.0853953
• Molar Refractivity: 88.1398 cm^3
• Polarizability: 34.27448 Å^3
• Polar Surface Area: 90.65 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.081

Product Information

• Purity: 95%