4-(4-chlorophenyl)-3-methyl-2-{[4-(piperidine-1-sulfonyl)phenyl]amino}-1,3-thiazol-3-ium bromide

• ChemBase ID: 85353
• Molecular Formular: C21H23BrClN3O2S2
• Molecular Mass: 528.91322
• Monoisotopic Mass: 527.01035867
• SMILES: [n+]1(c(scc1c1ccc(cc1)Cl)Nc1ccc(cc1)S(=O)(=O)N1CCCCC1)C.[Br-]
• Canonical SMILES: Clc1ccc(cc1)c1csc([n+]1C)Nc1ccc(cc1)S(=O)(=O)N1CCCCC1.[Br-]
• InChI: InChI=1S/C21H22ClN3O2S2.BrH/c1-24-20(16-5-7-17(22)8-6-16)15-28-21(24)23-18-9-11-19(12-10-18)29(26,27)25-13-3-2-4-14-25;/h5-12,15H,2-4,13-14H2,1H3;1H
• InChIKey: BIXRJIKJFCFZIF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-chlorophenyl)-3-methyl-2-{[4-(piperidine-1-sulfonyl)phenyl]amino}-1,3-thiazol-3-ium bromide
• IUPAC Traditional name: 4-(4-chlorophenyl)-3-methyl-2-{[4-(piperidine-1-sulfonyl)phenyl]amino}-1,3-thiazol-3-ium bromide
• Synonyms: 4-(4-chlorophenyl)-3-methyl-2-[4-(piperidinosulphonyl)anilino]-1,3-thiazol-3-ium bromide

Database IDs

• MDL Number: MFCD00204196
• PubChem SID: 162072469
• PubChem CID: 2795308

CALCULATED PROPERTIES

• Acid pKa: 7.5979257
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.795635
• LogD (pH = 7.4): 0.5924363
• Log P: 0.7990027
• Molar Refractivity: 128.9733 cm^3
• Polarizability: 47.414524 Å^3
• Polar Surface Area: 53.29 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false