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

• ChemBase ID: 231344
• Molecular Formular: C14H15BrN2O3S
• Molecular Mass: 371.2495
• Monoisotopic Mass: 369.99867535
• SMILES: S(=O)(=O)(Nc1cc(c(cc1)OCC)Br)c1cc(N)ccc1
• Canonical SMILES: CCOc1ccc(cc1Br)NS(=O)(=O)c1cccc(c1)N
• InChI: InChI=1S/C14H15BrN2O3S/c1-2-20-14-7-6-11(9-13(14)15)17-21(18,19)12-5-3-4-10(16)8-12/h3-9,17H,2,16H2,1H3
• InChIKey: YWXZYTUJUHLPOZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD03956426
• PubChem SID: 164287254
• PubChem CID: 3331520

CALCULATED PROPERTIES

• Acid pKa: 7.9269137
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.59826
• LogD (pH = 7.4): 2.5013335
• Log P: 2.5998745
• Molar Refractivity: 86.4252 cm^3
• Polarizability: 33.532227 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%