1,4-bis(4-methylbenzenesulfonyl)piperazine

• ChemBase ID: 109736
• Molecular Formular: C18H22N2O4S2
• Molecular Mass: 394.50828
• Monoisotopic Mass: 394.10209919
• SMILES: Cc1ccc(cc1)S(=O)(=O)N1CCN(CC1)S(=O)(=O)c1ccc(C)cc1
• Canonical SMILES: Cc1ccc(cc1)S(=O)(=O)N1CCN(CC1)S(=O)(=O)c1ccc(cc1)C
• InChI: InChI=1S/C18H22N2O4S2/c1-15-3-7-17(8-4-15)25(21,22)19-11-13-20(14-12-19)26(23,24)18-9-5-16(2)6-10-18/h3-10H,11-14H2,1-2H3
• InChIKey: LMIXCJFVEQOWSQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,4-bis(4-methylbenzenesulfonyl)piperazine
• IUPAC Traditional name: 1,4-bis(4-methylbenzenesulfonyl)piperazine
• Synonyms: N,N'-bis(p-TOLUENESULFONYL)PIPERAZINE

Database IDs

• CAS Number: 17046-84-3
• PubChem SID: 162090489
• PubChem CID: 235632

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.7370503
• LogD (pH = 7.4): 2.7370503
• Log P: 2.7370503
• Molar Refractivity: 102.163 cm^3
• Polarizability: 40.66119 Å^3
• Polar Surface Area: 74.76 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

DETAILS

MP Biomedicals - 05212380

MP Biomedicals Rare Chemical collection