N-(4-amino-2-bromophenyl)methanesulfonamide

• ChemBase ID: 264636
• Molecular Formular: C7H9BrN2O2S
• Molecular Mass: 265.12756
• Monoisotopic Mass: 263.95681054
• SMILES: S(=O)(=O)(Nc1c(cc(cc1)N)Br)C
• Canonical SMILES: Nc1ccc(c(c1)Br)NS(=O)(=O)C
• InChI: InChI=1S/C7H9BrN2O2S/c1-13(11,12)10-7-3-2-5(9)4-6(7)8/h2-4,10H,9H2,1H3
• InChIKey: UPFULSAWOMTSII-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(4-amino-2-bromophenyl)methanesulfonamide
• IUPAC Traditional name: N-(4-amino-2-bromophenyl)methanesulfonamide
• Synonyms: N-(4-amino-2-bromophenyl)methanesulfonamide

Database IDs

• MDL Number: MFCD12135782
• PubChem SID: 164320546
• PubChem CID: 43550897

CALCULATED PROPERTIES

• Acid pKa: 10.1829
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.27955812
• LogD (pH = 7.4): 0.28548664
• Log P: 0.28621167
• Molar Refractivity: 55.0644 cm^3
• Polarizability: 21.591875 Å^3
• Polar Surface Area: 72.19 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 146 - 148°C
• Hydrophobicity(logP): 0.366

Product Information

• Purity: 95%