N-(2-bromophenyl)-4-methylbenzene-1-sulfonamide

• ChemBase ID: 274335
• Molecular Formular: C13H12BrNO2S
• Molecular Mass: 326.20888
• Monoisotopic Mass: 324.97721163
• SMILES: S(=O)(=O)(Nc1c(Br)cccc1)c1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)S(=O)(=O)Nc1ccccc1Br
• InChI: InChI=1S/C13H12BrNO2S/c1-10-6-8-11(9-7-10)18(16,17)15-13-5-3-2-4-12(13)14/h2-9,15H,1H3
• InChIKey: NAEOKZYYHWFPCK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-bromophenyl)-4-methylbenzene-1-sulfonamide
• IUPAC Traditional name: N-(2-bromophenyl)-4-methylbenzenesulfonamide
• Synonyms: N-(2-bromophenyl)-4-methylbenzene-1-sulfonamide

Database IDs

• MDL Number: MFCD00192669
• PubChem SID: 164330245
• PubChem CID: 793270

CALCULATED PROPERTIES

• Acid pKa: 9.163699
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.7430017
• LogD (pH = 7.4): 3.7365181
• Log P: 3.7430851
• Molar Refractivity: 75.5542 cm^3
• Polarizability: 29.735195 Å^3
• Polar Surface Area: 46.17 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 88 - 90°C
• Hydrophobicity(logP): 3.578

Product Information

• Purity: 95%