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

• ChemBase ID: 231614
• Molecular Formular: C14H15BrN2O3S
• Molecular Mass: 371.2495
• Monoisotopic Mass: 369.99867535
• SMILES: S(=O)(=O)(Nc1cc(c(cc1)OCC)Br)c1ccc(N)cc1
• Canonical SMILES: CCOc1ccc(cc1Br)NS(=O)(=O)c1ccc(cc1)N
• InChI: InChI=1S/C14H15BrN2O3S/c1-2-20-14-8-5-11(9-13(14)15)17-21(18,19)12-6-3-10(16)4-7-12/h3-9,17H,2,16H2,1H3
• InChIKey: CZBHJOYWPCWXFR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD03976135
• PubChem SID: 164287524
• PubChem CID: 2423954

CALCULATED PROPERTIES

• Acid pKa: 8.571411
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.5993912
• LogD (pH = 7.4): 2.5748746
• Log P: 2.5998745
• Molar Refractivity: 86.4252 cm^3
• Polarizability: 33.53145 Å^3
• Polar Surface Area: 81.42 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.064

Product Information

• Purity: 95%