N-(5-bromopyridin-3-yl)-4-methyl-N-(4-methylbenzenesulfonyl)benzene-1-sulfonamide

• ChemBase ID: 796822
• Molecular Formular: C19H17BrN2O4S2
• Molecular Mass: 481.38328
• Monoisotopic Mass: 479.98131103
• SMILES: c1(ccc(cc1)C)S(=O)(=O)N(S(=O)(=O)c1ccc(cc1)C)c1cncc(c1)Br
• Canonical SMILES: Brc1cncc(c1)N(S(=O)(=O)c1ccc(cc1)C)S(=O)(=O)c1ccc(cc1)C
• InChI: InChI=1S/C19H17BrN2O4S2/c1-14-3-7-18(8-4-14)27(23,24)22(17-11-16(20)12-21-13-17)28(25,26)19-9-5-15(2)6-10-19/h3-13H,1-2H3
• InChIKey: BGMBOTNRLWKEHC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(5-bromopyridin-3-yl)-4-methyl-N-(4-methylbenzenesulfonyl)benzene-1-sulfonamide
• IUPAC Traditional name: N-(5-bromopyridin-3-yl)-4-methyl-N-(4-methylbenzenesulfonyl)benzenesulfonamide
• Synonyms: N-(5-BroMopyridin-3-yl)-4-Methyl-N-tosylbenzenesulfonaMide

Database IDs

• CAS Number: 1245644-89-6

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 4.636634
• LogD (pH = 7.4): 4.6370025
• Log P: 4.637007
• Molar Refractivity: 111.7544 cm^3
• Polarizability: 44.37244 Å^3
• Polar Surface Area: 84.41 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%