2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(4-thiophen-2-ylsulfonylpiperazin-1-yl)ethanone

C18H20N2O5S2 — CID 4879643

IUPAC2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(4-thiophen-2-ylsulfonylpiperazin-1-yl)ethanone
SMILESO=C(Cc1ccc2c(c1)OCCO2)N1CCN(S(=O)(=O)c2cccs2)CC1
InChIInChI=1S/C18H20N2O5S2/c21-17(13-14-3-4-15-16(12-14)25-10-9-24-15)19-5-7-20(8-6-19)27(22,23)18-2-1-11-26-18/h1-4,11-12H,5-10,13H2
InChIKeyQXBSQKIZMAORSF-UHFFFAOYSA-N
MW408.50 g/mol
LogP1.59
Rot. Bonds4

About 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(4-thiophen-2-ylsulfonylpiperazin-1-yl)ethanone

2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(4-thiophen-2-ylsulfonylpiperazin-1-yl)ethanone (PubChem CID 4879643) has the molecular formula C18H20N2O5S2 and a molecular weight of 408.50 g/mol. Its IUPAC name is 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(4-thiophen-2-ylsulfonylpiperazin-1-yl)ethanone.

Molecular Properties

Compound Name2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(4-thiophen-2-ylsulfonylpiperazin-1-yl)ethanone
PubChem CID4879643
Molecular FormulaC18H20N2O5S2
Molecular Weight408.50 g/mol
Exact Mass408.08
IUPAC Name2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(4-thiophen-2-ylsulfonylpiperazin-1-yl)ethanone
SMILESO=C(Cc1ccc2c(c1)OCCO2)N1CCN(S(=O)(=O)c2cccs2)CC1
InChIInChI=1S/C18H20N2O5S2/c21-17(13-14-3-4-15-16(12-14)25-10-9-24-15)19-5-7-20(8-6-19)27(22,23)18-2-1-11-26-18/h1-4,11-12H,5-10,13H2
InChIKeyQXBSQKIZMAORSF-UHFFFAOYSA-N
XLogP1.59
TPSA76.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.50
LogP ≤ 51.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(4-thiophen-2-ylsulfonylpiperazin-1-yl)ethanone?
The IUPAC name of 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(4-thiophen-2-ylsulfonylpiperazin-1-yl)ethanone (CID 4879643) is 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(4-thiophen-2-ylsulfonylpiperazin-1-yl)ethanone.
What is the SMILES notation for 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(4-thiophen-2-ylsulfonylpiperazin-1-yl)ethanone?
The canonical SMILES for 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(4-thiophen-2-ylsulfonylpiperazin-1-yl)ethanone is O=C(Cc1ccc2c(c1)OCCO2)N1CCN(S(=O)(=O)c2cccs2)CC1.
What is the InChIKey of 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(4-thiophen-2-ylsulfonylpiperazin-1-yl)ethanone?
The InChIKey is QXBSQKIZMAORSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2O5S2/c21-17(13-14-3-4-15-16(12-14)25-10-9-24-15)19-5-7-20(8-6-19)27(22,23)18-2-1-11-26-18/h1-4,11-12H,5-10,13H2.
What are the key properties of 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(4-thiophen-2-ylsulfonylpiperazin-1-yl)ethanone?
2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(4-thiophen-2-ylsulfonylpiperazin-1-yl)ethanone has a molecular weight of 408.50 g/mol, XLogP of 1.59, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(4-thiophen-2-ylsulfonylpiperazin-1-yl)ethanone is sourced from PubChem (CID 4879643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).