1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperazine

C13H18N2O4S — CID 2090956

IUPAC1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperazine
SMILESO=S(=O)(c1ccc2c(c1)OCCCO2)N1CCNCC1
InChIInChI=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
InChIKeyGWXLIVCSUBAVBE-UHFFFAOYSA-N
MW298.36 g/mol
LogP0.44
Rot. Bonds2

About 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperazine

1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperazine (PubChem CID 2090956) has the molecular formula C13H18N2O4S and a molecular weight of 298.36 g/mol. Its IUPAC name is 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperazine.

Molecular Properties

Compound Name1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperazine
PubChem CID2090956
Molecular FormulaC13H18N2O4S
Molecular Weight298.36 g/mol
Exact Mass298.10
IUPAC Name1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperazine
SMILESO=S(=O)(c1ccc2c(c1)OCCCO2)N1CCNCC1
InChIInChI=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
InChIKeyGWXLIVCSUBAVBE-UHFFFAOYSA-N
XLogP0.44
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.36
LogP ≤ 50.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperazine?
The IUPAC name of 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperazine (CID 2090956) is 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperazine.
What is the SMILES notation for 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperazine?
The canonical SMILES for 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperazine is O=S(=O)(c1ccc2c(c1)OCCCO2)N1CCNCC1.
What is the InChIKey of 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperazine?
The InChIKey is GWXLIVCSUBAVBE-UHFFFAOYSA-N. The full InChI is 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.
What are the key properties of 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperazine?
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperazine has a molecular weight of 298.36 g/mol, XLogP of 0.44, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperazine is sourced from PubChem (CID 2090956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).