3-amino-N-(4-bromophenyl)-4-methoxybenzene-1-sulfonamide

• ChemBase ID: 229623
• Molecular Formular: C13H13BrN2O3S
• Molecular Mass: 357.22292
• Monoisotopic Mass: 355.98302529
• SMILES: S(=O)(=O)(c1cc(c(cc1)OC)N)Nc1ccc(Br)cc1
• Canonical SMILES: COc1ccc(cc1N)S(=O)(=O)Nc1ccc(cc1)Br
• InChI: InChI=1S/C13H13BrN2O3S/c1-19-13-7-6-11(8-12(13)15)20(17,18)16-10-4-2-9(14)3-5-10/h2-8,16H,15H2,1H3
• InChIKey: MBAUBAQOBWOYFJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-N-(4-bromophenyl)-4-methoxybenzene-1-sulfonamide
• IUPAC Traditional name: 3-amino-N-(4-bromophenyl)-4-methoxybenzenesulfonamide
• Synonyms: 3-Amino-N-(4-bromo-phenyl)-4-methoxy-benzenesulfonamide

Database IDs

• MDL Number: MFCD03147334
• PubChem SID: 164285533
• PubChem CID: 3323178

CALCULATED PROPERTIES

• Acid pKa: 8.052979
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.2417397
• LogD (pH = 7.4): 2.1667457
• Log P: 2.2430665
• Molar Refractivity: 81.6766 cm^3
• Polarizability: 31.707893 Å^3
• Polar Surface Area: 81.42 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.996

Product Information

• Purity: 95%