4-butylsulfonylpiperazine-2,6-dione

C8H14N2O4S — CID 66084036

IUPAC4-butylsulfonylpiperazine-2,6-dione
SMILESCCCCS(=O)(=O)N1CC(=O)NC(=O)C1
InChIInChI=1S/C8H14N2O4S/c1-2-3-4-15(13,14)10-5-7(11)9-8(12)6-10/h2-6H2,1H3,(H,9,11,12)
InChIKeyDSHRRMHEEYTDLB-UHFFFAOYSA-N
MW234.28 g/mol
LogP-0.93
Rot. Bonds4

About 4-butylsulfonylpiperazine-2,6-dione

4-butylsulfonylpiperazine-2,6-dione (PubChem CID 66084036) has the molecular formula C8H14N2O4S and a molecular weight of 234.28 g/mol. Its IUPAC name is 4-butylsulfonylpiperazine-2,6-dione.

Molecular Properties

Compound Name4-butylsulfonylpiperazine-2,6-dione
PubChem CID66084036
Molecular FormulaC8H14N2O4S
Molecular Weight234.28 g/mol
Exact Mass234.07
IUPAC Name4-butylsulfonylpiperazine-2,6-dione
SMILESCCCCS(=O)(=O)N1CC(=O)NC(=O)C1
InChIInChI=1S/C8H14N2O4S/c1-2-3-4-15(13,14)10-5-7(11)9-8(12)6-10/h2-6H2,1H3,(H,9,11,12)
InChIKeyDSHRRMHEEYTDLB-UHFFFAOYSA-N
XLogP-0.93
TPSA83.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.28
LogP ≤ 5-0.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-butylsulfonylpiperazine-2,6-dione?
The IUPAC name of 4-butylsulfonylpiperazine-2,6-dione (CID 66084036) is 4-butylsulfonylpiperazine-2,6-dione.
What is the SMILES notation for 4-butylsulfonylpiperazine-2,6-dione?
The canonical SMILES for 4-butylsulfonylpiperazine-2,6-dione is CCCCS(=O)(=O)N1CC(=O)NC(=O)C1.
What is the InChIKey of 4-butylsulfonylpiperazine-2,6-dione?
The InChIKey is DSHRRMHEEYTDLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14N2O4S/c1-2-3-4-15(13,14)10-5-7(11)9-8(12)6-10/h2-6H2,1H3,(H,9,11,12).
What are the key properties of 4-butylsulfonylpiperazine-2,6-dione?
4-butylsulfonylpiperazine-2,6-dione has a molecular weight of 234.28 g/mol, XLogP of -0.93, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butylsulfonylpiperazine-2,6-dione is sourced from PubChem (CID 66084036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).