1-methyl-4-(piperazine-1-sulfonyl)piperazine

• ChemBase ID: 125023
• Molecular Formular: C9H20N4O2S
• Molecular Mass: 248.3457
• Monoisotopic Mass: 248.1306969
• SMILES: S(=O)(=O)(N1CCN(CC1)C)N1CCNCC1
• Canonical SMILES: CN1CCN(CC1)S(=O)(=O)N1CCNCC1
• InChI: InChI=1S/C9H20N4O2S/c1-11-6-8-13(9-7-11)16(14,15)12-4-2-10-3-5-12/h10H,2-9H2,1H3
• InChIKey: MJSQWKPWDNVIHJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-4-(piperazine-1-sulfonyl)piperazine
• IUPAC Traditional name: 1-methyl-4-(piperazine-1-sulfonyl)piperazine
• Synonyms: 1-methyl-4-(piperazin-1-ylsulfonyl)piperazine; 1-methyl-4-(1-piperazinylsulfonyl)piperazine

Database IDs

• CAS Number: 933038-72-3
• MDL Number: MFCD10686747
• PubChem SID: 162219376
• PubChem CID: 25312923

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -5.2360606
• LogD (pH = 7.4): -2.81288
• Log P: -1.7854084
• Molar Refractivity: 63.2339 cm^3
• Polarizability: 25.771961 Å^3
• Polar Surface Area: 55.89 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.589

Product Information

• Purity: 95%