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

• ChemBase ID: 5337
• Molecular Formular: C19H22N2O7S2
• Molecular Mass: 454.51718
• Monoisotopic Mass: 454.08684305
• SMILES: COc1ccc(cc1)S(=O)(=O)N1CCN(CC1)S(=O)(=O)c1cc2OCCOc2cc1
• Canonical SMILES: COc1ccc(cc1)S(=O)(=O)N1CCN(CC1)S(=O)(=O)c1ccc2c(c1)OCCO2
• InChI: InChI=1S/C19H22N2O7S2/c1-26-15-2-4-16(5-3-15)29(22,23)20-8-10-21(11-9-20)30(24,25)17-6-7-18-19(14-17)28-13-12-27-18/h2-7,14H,8-13H2,1H3
• InChIKey: HMGDKYUJSFVHIY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 160968766; 99444168
• PubChem CID: 650361

CALCULATED PROPERTIES

JChem

• H Acceptors: 7
• H Donor: 0
• LogD (pH = 5.5): 1.0656688
• LogD (pH = 7.4): 1.0656688
• Log P: 1.0656688
• Molar Refractivity: 109.5012 cm^3
• Polarizability: 44.065125 Å^3
• Polar Surface Area: 102.45 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 1.33
• LOG S: -3.45
• Solubility (Water): 1.60e-01 g/l

DETAILS

DrugBank - DB07697

Drug information: experimental