1-(3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonyl)piperazine

• ChemBase ID: 236823
• Molecular Formular: C13H18N2O4S
• Molecular Mass: 298.35802
• Monoisotopic Mass: 298.09872807
• SMILES: S(=O)(=O)(N1CCNCC1)c1cc2c(OCCCO2)cc1
• Canonical SMILES: O=S(=O)(c1ccc2c(c1)OCCCO2)N1CCNCC1
• InChI: InChI=1S/C13H18N2O4S/c16-20(17,15-6-4-14-5-7-15)11-2-3-12-13(10-11)19-9-1-8-18-12/h2-3,10,14H,1,4-9H2
• InChIKey: GWXLIVCSUBAVBE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonyl)piperazine
• IUPAC Traditional name: 1-(3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonyl)piperazine
• Synonyms: 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperazine

Database IDs

• MDL Number: MFCD06347936
• PubChem SID: 164292733
• PubChem CID: 2090956

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.5978521
• LogD (pH = 7.4): -0.13479814
• Log P: 0.06379262
• Molar Refractivity: 74.5875 cm^3
• Polarizability: 29.967382 Å^3
• Polar Surface Area: 67.87 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 160 - 162°C
• Hydrophobicity(logP): 1.566

Product Information

• Purity: 95%