1-[(6-chloropyridin-3-yl)sulfonyl]-4-methylpiperazine

• ChemBase ID: 232113
• Molecular Formular: C10H14ClN3O2S
• Molecular Mass: 275.75506
• Monoisotopic Mass: 275.04952538
• SMILES: S(=O)(=O)(N1CCN(CC1)C)c1cnc(cc1)Cl
• Canonical SMILES: CN1CCN(CC1)S(=O)(=O)c1ccc(nc1)Cl
• InChI: InChI=1S/C10H14ClN3O2S/c1-13-4-6-14(7-5-13)17(15,16)9-2-3-10(11)12-8-9/h2-3,8H,4-7H2,1H3
• InChIKey: KJNDIWBXKRQJHC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(6-chloropyridin-3-yl)sulfonyl]-4-methylpiperazine
• IUPAC Traditional name: 1-(6-chloropyridin-3-ylsulfonyl)-4-methylpiperazine
• Synonyms: 1-(6-Chloro-pyridine-3-sulfonyl)-4-methyl-piperazine

Database IDs

• CAS Number: 64614-53-5
• MDL Number: MFCD03988227
• PubChem SID: 164288023
• PubChem CID: 822457

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.071025245
• LogD (pH = 7.4): 0.46651658
• Log P: 0.4802977
• Molar Refractivity: 67.7686 cm^3
• Polarizability: 26.72273 Å^3
• Polar Surface Area: 53.51 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 129 - 131°C
• Hydrophobicity(logP): 1.239

Product Information

• Purity: 95%