5-amino-N-(4-bromophenyl)-2-methoxybenzene-1-sulfonamide

• ChemBase ID: 229824
• Molecular Formular: C13H13BrN2O3S
• Molecular Mass: 357.22292
• Monoisotopic Mass: 355.98302529
• SMILES: S(=O)(=O)(c1cc(N)ccc1OC)Nc1ccc(Br)cc1
• Canonical SMILES: COc1ccc(cc1S(=O)(=O)Nc1ccc(cc1)Br)N
• InChI: InChI=1S/C13H13BrN2O3S/c1-19-12-7-4-10(15)8-13(12)20(17,18)16-11-5-2-9(14)3-6-11/h2-8,16H,15H2,1H3
• InChIKey: WNUKMPUZMALMLG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD03152749
• PubChem SID: 164285734
• PubChem CID: 3854080

CALCULATED PROPERTIES

• Acid pKa: 7.013827
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.2297976
• LogD (pH = 7.4): 1.813703
• Log P: 2.2430665
• Molar Refractivity: 81.6766 cm^3
• Polarizability: 31.708902 Å^3
• Polar Surface Area: 81.42 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.336

Product Information

• Purity: 95%