N-benzyl-3-bromo-4-methylbenzene-1-sulfonamide

• ChemBase ID: 90037
• Molecular Formular: C14H14BrNO2S
• Molecular Mass: 340.23546
• Monoisotopic Mass: 338.99286169
• SMILES: S(=O)(=O)(c1cc(c(cc1)C)Br)NCc1ccccc1
• Canonical SMILES: Cc1ccc(cc1Br)S(=O)(=O)NCc1ccccc1
• InChI: InChI=1S/C14H14BrNO2S/c1-11-7-8-13(9-14(11)15)19(17,18)16-10-12-5-3-2-4-6-12/h2-9,16H,10H2,1H3
• InChIKey: UDIVRJRBNLDWNI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-benzyl-3-bromo-4-methylbenzene-1-sulfonamide
• IUPAC Traditional name: N-benzyl-3-bromo-4-methylbenzenesulfonamide
• Synonyms: N-BENZYL 3-BROMO-4-METHYLBENZENESULFONAMIDE; N-Benzyl-N-3-bromo-4-methylbenzenesulphonamide 96%

Database IDs

• CAS Number: 850429-67-3
• MDL Number: MFCD07363832
• PubChem SID: 162076892
• PubChem CID: 7213295

CALCULATED PROPERTIES

• Acid pKa: 9.744903
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.809578
• LogD (pH = 7.4): 3.8078651
• Log P: 3.8095999
• Molar Refractivity: 80.3892 cm^3
• Polarizability: 31.559431 Å^3
• Polar Surface Area: 46.17 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 98-101°C

Safety Information

• Storage Warning: Irritant/Keep Cold

Product Information

• Purity: 98%