1-(2,6-difluorobenzenesulfonyl)-4-(2,3-dihydro-1,4-benzodioxine-6-sulfonyl)piperazine

• ChemBase ID: 5332
• Molecular Formular: C18H18F2N2O6S2
• Molecular Mass: 460.4721264
• Monoisotopic Mass: 460.05743475
• SMILES: c1c2OCCOc2ccc1S(=O)(=O)N1CCN(CC1)S(=O)(=O)c1c(F)cccc1F
• Canonical SMILES: Fc1cccc(c1S(=O)(=O)N1CCN(CC1)S(=O)(=O)c1ccc2c(c1)OCCO2)F
• InChI: InChI=1S/C18H18F2N2O6S2/c19-14-2-1-3-15(20)18(14)30(25,26)22-8-6-21(7-9-22)29(23,24)13-4-5-16-17(12-13)28-11-10-27-16/h1-5,12H,6-11H2
• InChIKey: SHWNKRPMUBFWKE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2,6-difluorobenzenesulfonyl)-4-(2,3-dihydro-1,4-benzodioxine-6-sulfonyl)piperazine
• IUPAC Traditional name: 1-(2,6-difluorobenzenesulfonyl)-4-(2,3-dihydro-1,4-benzodioxine-6-sulfonyl)piperazine
• Synonyms: 1-[(2,6-difluorophenyl)sulfonyl]-4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazine

Database IDs

• PubChem SID: 99444163; 160968761
• PubChem CID: 25210493

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 1.508744
• LogD (pH = 7.4): 1.508744
• Log P: 1.508744
• Molar Refractivity: 103.4708 cm^3
• Polarizability: 41.073395 Å^3
• Polar Surface Area: 93.22 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 1.68
• LOG S: -3.39
• Solubility (Water): 1.89e-01 g/l

DETAILS

DrugBank - DB07692

Drug information: experimental