5-[(4-benzylpiperazin-1-yl)sulfonyl]pyridine-2-thiol

• ChemBase ID: 249382
• Molecular Formular: C16H19N3O2S2
• Molecular Mass: 349.47096
• Monoisotopic Mass: 349.09186886
• SMILES: S(=O)(=O)(N1CCN(CC1)Cc1ccccc1)c1cnc(S)cc1
• Canonical SMILES: Sc1ccc(cn1)S(=O)(=O)N1CCN(CC1)Cc1ccccc1
• InChI: InChI=1S/C16H19N3O2S2/c20-23(21,15-6-7-16(22)17-12-15)19-10-8-18(9-11-19)13-14-4-2-1-3-5-14/h1-7,12H,8-11,13H2,(H,17,22)
• InChIKey: FQBIEZWSRLMUKG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[(4-benzylpiperazin-1-yl)sulfonyl]pyridine-2-thiol
• IUPAC Traditional name: 5-(4-benzylpiperazin-1-ylsulfonyl)pyridine-2-thiol
• Synonyms: 5-[(4-benzylpiperazin-1-yl)sulfonyl]pyridine-2-thiol

Database IDs

• MDL Number: MFCD06655757
• PubChem SID: 164305292
• PubChem CID: 4962331

CALCULATED PROPERTIES

• Acid pKa: 7.230416
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.4029351
• LogD (pH = 7.4): 1.6671833
• Log P: 1.824808
• Molar Refractivity: 94.8384 cm^3
• Polarizability: 37.36098 Å^3
• Polar Surface Area: 53.51 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 169 - 171°C
• Hydrophobicity(logP): 3.044

Product Information

• Purity: 95%