1-[(2-chloropyridin-3-yl)sulfonyl]-4-methylpiperazine

• ChemBase ID: 274222
• Molecular Formular: C10H14ClN3O2S
• Molecular Mass: 275.75506
• Monoisotopic Mass: 275.04952538
• SMILES: S(=O)(=O)(c1c(nccc1)Cl)N1CCN(CC1)C
• Canonical SMILES: CN1CCN(CC1)S(=O)(=O)c1cccnc1Cl
• InChI: InChI=1S/C10H14ClN3O2S/c1-13-5-7-14(8-6-13)17(15,16)9-3-2-4-12-10(9)11/h2-4H,5-8H2,1H3
• InChIKey: FSHXPUWMIOVPKA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(2-chloropyridin-3-yl)sulfonyl]-4-methylpiperazine
• IUPAC Traditional name: 1-(2-chloropyridin-3-ylsulfonyl)-4-methylpiperazine
• Synonyms: 1-(2-chloropyridine-3-sulfonyl)-4-methylpiperazine

Database IDs

• MDL Number: MFCD07367060
• PubChem SID: 164330132
• PubChem CID: 12286954

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.031583846
• LogD (pH = 7.4): 0.46815866
• Log P: 0.4802977
• Molar Refractivity: 67.7686 cm^3
• Polarizability: 26.744799 Å^3
• Polar Surface Area: 53.51 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.939

Product Information

• Purity: 95%