N-benzyl-4-bromobenzene-1-sulfonamide

• ChemBase ID: 89973
• Molecular Formular: C13H12BrNO2S
• Molecular Mass: 326.20888
• Monoisotopic Mass: 324.97721163
• SMILES: Brc1ccc(cc1)S(=O)(=O)NCc1ccccc1
• Canonical SMILES: Brc1ccc(cc1)S(=O)(=O)NCc1ccccc1
• InChI: InChI=1S/C13H12BrNO2S/c14-12-6-8-13(9-7-12)18(16,17)15-10-11-4-2-1-3-5-11/h1-9,15H,10H2
• InChIKey: KBFYMIDQZWIKJR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-benzyl-4-bromobenzene-1-sulfonamide
• IUPAC Traditional name: N-benzyl-4-bromobenzenesulfonamide
• Synonyms: N-Benzyl-4-bromobenzenesulphonamide 98%; N-BENZYL 4-BROMOBENZENESULFONAMIDE

Database IDs

• CAS Number: 3609-87-8
• MDL Number: MFCD00450587
• PubChem SID: 162076828
• PubChem CID: 571651

CALCULATED PROPERTIES

• Acid pKa: 9.608561
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.2961485
• LogD (pH = 7.4): 3.2938063
• Log P: 3.2961783
• Molar Refractivity: 75.348 cm^3
• Polarizability: 29.805788 Å^3
• Polar Surface Area: 46.17 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 102-104°C

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 98%