N-benzyl-3-bromo-5-methylbenzene-1-sulfonamide

• ChemBase ID: 290569
• Molecular Formular: C14H14BrNO2S
• Molecular Mass: 340.23546
• Monoisotopic Mass: 338.99286169
• SMILES: O=S(=O)(c1cc(C)cc(Br)c1)NCc1ccccc1
• Canonical SMILES: Cc1cc(Br)cc(c1)S(=O)(=O)NCc1ccccc1
• InChI: InChI=1S/C14H14BrNO2S/c1-11-7-13(15)9-14(8-11)19(17,18)16-10-12-5-3-2-4-6-12/h2-9,16H,10H2,1H3
• InChIKey: BXIBJXHCGWEKOT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-benzyl-3-bromo-5-methylbenzene-1-sulfonamide
• IUPAC Traditional name: N-benzyl-3-bromo-5-methylbenzenesulfonamide
• Synonyms: N-Benzyl-3-bromo-5-methylbenzenesulfonamide

Database IDs

• CAS Number: 1020252-85-0
• PubChem SID: 180676100
• PubChem CID: 46738690

CALCULATED PROPERTIES

• Acid pKa: 9.543893
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.809565
• LogD (pH = 7.4): 3.8068483
• Log P: 3.8095999
• Molar Refractivity: 80.3892 cm^3
• Polarizability: 31.558174 Å^3
• Polar Surface Area: 46.17 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%