1-{[2-(2-methylphenyl)-1,3-thiazol-4-yl]sulfonyl}piperazine

• ChemBase ID: 274904
• Molecular Formular: C14H17N3O2S2
• Molecular Mass: 323.43368
• Monoisotopic Mass: 323.0762188
• SMILES: S(=O)(=O)(c1nc(sc1)c1c(C)cccc1)N1CCNCC1
• Canonical SMILES: Cc1ccccc1c1scc(n1)S(=O)(=O)N1CCNCC1
• InChI: InChI=1S/C14H17N3O2S2/c1-11-4-2-3-5-12(11)14-16-13(10-20-14)21(18,19)17-8-6-15-7-9-17/h2-5,10,15H,6-9H2,1H3
• InChIKey: SSFXJODVKPXICW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{[2-(2-methylphenyl)-1,3-thiazol-4-yl]sulfonyl}piperazine
• IUPAC Traditional name: 1-[2-(2-methylphenyl)-1,3-thiazol-4-ylsulfonyl]piperazine
• Synonyms: 1-[2-(2-methylphenyl)-1,3-thiazole-4-sulfonyl]piperazine

Database IDs

• MDL Number: MFCD18917278
• PubChem SID: 164330814
• PubChem CID: 54593420

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.62057173
• LogD (pH = 7.4): 2.08358
• Log P: 2.2821424
• Molar Refractivity: 94.4294 cm^3
• Polarizability: 33.621723 Å^3
• Polar Surface Area: 62.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.129

Product Information

• Purity: 95%