N-(4-aminophenyl)-5-bromo-2-ethoxybenzene-1-sulfonamide

• ChemBase ID: 229628
• Molecular Formular: C14H15BrN2O3S
• Molecular Mass: 371.2495
• Monoisotopic Mass: 369.99867535
• SMILES: S(=O)(=O)(c1cc(ccc1OCC)Br)Nc1ccc(N)cc1
• Canonical SMILES: CCOc1ccc(cc1S(=O)(=O)Nc1ccc(cc1)N)Br
• InChI: InChI=1S/C14H15BrN2O3S/c1-2-20-13-8-3-10(15)9-14(13)21(18,19)17-12-6-4-11(16)5-7-12/h3-9,17H,2,16H2,1H3
• InChIKey: AKQFSJGSWXMWPE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(4-aminophenyl)-5-bromo-2-ethoxybenzene-1-sulfonamide
• IUPAC Traditional name: N-(4-aminophenyl)-5-bromo-2-ethoxybenzenesulfonamide
• Synonyms: N-(4-Amino-phenyl)-5-bromo-2-ethoxy-benzenesulfonamide

Database IDs

• MDL Number: MFCD02725301
• PubChem SID: 164285538
• PubChem CID: 2369078

CALCULATED PROPERTIES

• Acid pKa: 7.36812
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.5820203
• LogD (pH = 7.4): 2.3327231
• Log P: 2.5998745
• Molar Refractivity: 86.4252 cm^3
• Polarizability: 33.52719 Å^3
• Polar Surface Area: 81.42 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 77 - 79°C
• Hydrophobicity(logP): 2.74

Product Information

• Purity: 95%