5-amino-N-(2-bromo-5-methylphenyl)-2-methoxybenzene-1-sulfonamide

• ChemBase ID: 229931
• Molecular Formular: C14H15BrN2O3S
• Molecular Mass: 371.2495
• Monoisotopic Mass: 369.99867535
• SMILES: S(=O)(=O)(c1cc(N)ccc1OC)Nc1c(ccc(c1)C)Br
• Canonical SMILES: COc1ccc(cc1S(=O)(=O)Nc1cc(C)ccc1Br)N
• InChI: InChI=1S/C14H15BrN2O3S/c1-9-3-5-11(15)12(7-9)17-21(18,19)14-8-10(16)4-6-13(14)20-2/h3-8,17H,16H2,1-2H3
• InChIKey: XEAGFDAATOKDQT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD03478179
• PubChem SID: 164285841
• PubChem CID: 3875845

CALCULATED PROPERTIES

• Acid pKa: 8.303496
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.7540293
• LogD (pH = 7.4): 2.7115002
• Log P: 2.7564878
• Molar Refractivity: 86.7178 cm^3
• Polarizability: 33.460762 Å^3
• Polar Surface Area: 81.42 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.275

Product Information

• Purity: 95%