4-(1,1-dioxothian-4-yl)sulfonyl-3-ethylpiperazin-2-one

C11H20N2O5S2 — CID 63601892

IUPAC4-(1,1-dioxothian-4-yl)sulfonyl-3-ethylpiperazin-2-one
SMILESCCC1C(=O)NCCN1S(=O)(=O)C1CCS(=O)(=O)CC1
InChIInChI=1S/C11H20N2O5S2/c1-2-10-11(14)12-5-6-13(10)20(17,18)9-3-7-19(15,16)8-4-9/h9-10H,2-8H2,1H3,(H,12,14)
InChIKeyRCNBGMLTIHMFFG-UHFFFAOYSA-N
MW324.42 g/mol
LogP-0.90
Rot. Bonds3

About 4-(1,1-dioxothian-4-yl)sulfonyl-3-ethylpiperazin-2-one

4-(1,1-dioxothian-4-yl)sulfonyl-3-ethylpiperazin-2-one (PubChem CID 63601892) has the molecular formula C11H20N2O5S2 and a molecular weight of 324.42 g/mol. Its IUPAC name is 4-(1,1-dioxothian-4-yl)sulfonyl-3-ethylpiperazin-2-one.

Molecular Properties

Compound Name4-(1,1-dioxothian-4-yl)sulfonyl-3-ethylpiperazin-2-one
PubChem CID63601892
Molecular FormulaC11H20N2O5S2
Molecular Weight324.42 g/mol
Exact Mass324.08
IUPAC Name4-(1,1-dioxothian-4-yl)sulfonyl-3-ethylpiperazin-2-one
SMILESCCC1C(=O)NCCN1S(=O)(=O)C1CCS(=O)(=O)CC1
InChIInChI=1S/C11H20N2O5S2/c1-2-10-11(14)12-5-6-13(10)20(17,18)9-3-7-19(15,16)8-4-9/h9-10H,2-8H2,1H3,(H,12,14)
InChIKeyRCNBGMLTIHMFFG-UHFFFAOYSA-N
XLogP-0.90
TPSA100.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.42
LogP ≤ 5-0.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-(1,1-dioxothian-4-yl)sulfonyl-3-ethylpiperazin-2-one?
The IUPAC name of 4-(1,1-dioxothian-4-yl)sulfonyl-3-ethylpiperazin-2-one (CID 63601892) is 4-(1,1-dioxothian-4-yl)sulfonyl-3-ethylpiperazin-2-one.
What is the SMILES notation for 4-(1,1-dioxothian-4-yl)sulfonyl-3-ethylpiperazin-2-one?
The canonical SMILES for 4-(1,1-dioxothian-4-yl)sulfonyl-3-ethylpiperazin-2-one is CCC1C(=O)NCCN1S(=O)(=O)C1CCS(=O)(=O)CC1.
What is the InChIKey of 4-(1,1-dioxothian-4-yl)sulfonyl-3-ethylpiperazin-2-one?
The InChIKey is RCNBGMLTIHMFFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20N2O5S2/c1-2-10-11(14)12-5-6-13(10)20(17,18)9-3-7-19(15,16)8-4-9/h9-10H,2-8H2,1H3,(H,12,14).
What are the key properties of 4-(1,1-dioxothian-4-yl)sulfonyl-3-ethylpiperazin-2-one?
4-(1,1-dioxothian-4-yl)sulfonyl-3-ethylpiperazin-2-one has a molecular weight of 324.42 g/mol, XLogP of -0.90, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,1-dioxothian-4-yl)sulfonyl-3-ethylpiperazin-2-one is sourced from PubChem (CID 63601892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).