3-ethyl-4-(2-piperidin-4-ylethylsulfonyl)piperazine-2,6-dione

C13H23N3O4S — CID 66067816

IUPAC3-ethyl-4-(2-piperidin-4-ylethylsulfonyl)piperazine-2,6-dione
SMILESCCC1C(=O)NC(=O)CN1S(=O)(=O)CCC1CCNCC1
InChIInChI=1S/C13H23N3O4S/c1-2-11-13(18)15-12(17)9-16(11)21(19,20)8-5-10-3-6-14-7-4-10/h10-11,14H,2-9H2,1H3,(H,15,17,18)
InChIKeySXKPVWAVBUGCGU-UHFFFAOYSA-N
MW317.41 g/mol
LogP-0.56
Rot. Bonds5

About 3-ethyl-4-(2-piperidin-4-ylethylsulfonyl)piperazine-2,6-dione

3-ethyl-4-(2-piperidin-4-ylethylsulfonyl)piperazine-2,6-dione (PubChem CID 66067816) has the molecular formula C13H23N3O4S and a molecular weight of 317.41 g/mol. Its IUPAC name is 3-ethyl-4-(2-piperidin-4-ylethylsulfonyl)piperazine-2,6-dione.

Molecular Properties

Compound Name3-ethyl-4-(2-piperidin-4-ylethylsulfonyl)piperazine-2,6-dione
PubChem CID66067816
Molecular FormulaC13H23N3O4S
Molecular Weight317.41 g/mol
Exact Mass317.14
IUPAC Name3-ethyl-4-(2-piperidin-4-ylethylsulfonyl)piperazine-2,6-dione
SMILESCCC1C(=O)NC(=O)CN1S(=O)(=O)CCC1CCNCC1
InChIInChI=1S/C13H23N3O4S/c1-2-11-13(18)15-12(17)9-16(11)21(19,20)8-5-10-3-6-14-7-4-10/h10-11,14H,2-9H2,1H3,(H,15,17,18)
InChIKeySXKPVWAVBUGCGU-UHFFFAOYSA-N
XLogP-0.56
TPSA95.58 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.41
LogP ≤ 5-0.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-ethyl-4-(2-piperidin-4-ylethylsulfonyl)piperazine-2,6-dione?
The IUPAC name of 3-ethyl-4-(2-piperidin-4-ylethylsulfonyl)piperazine-2,6-dione (CID 66067816) is 3-ethyl-4-(2-piperidin-4-ylethylsulfonyl)piperazine-2,6-dione.
What is the SMILES notation for 3-ethyl-4-(2-piperidin-4-ylethylsulfonyl)piperazine-2,6-dione?
The canonical SMILES for 3-ethyl-4-(2-piperidin-4-ylethylsulfonyl)piperazine-2,6-dione is CCC1C(=O)NC(=O)CN1S(=O)(=O)CCC1CCNCC1.
What is the InChIKey of 3-ethyl-4-(2-piperidin-4-ylethylsulfonyl)piperazine-2,6-dione?
The InChIKey is SXKPVWAVBUGCGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23N3O4S/c1-2-11-13(18)15-12(17)9-16(11)21(19,20)8-5-10-3-6-14-7-4-10/h10-11,14H,2-9H2,1H3,(H,15,17,18).
What are the key properties of 3-ethyl-4-(2-piperidin-4-ylethylsulfonyl)piperazine-2,6-dione?
3-ethyl-4-(2-piperidin-4-ylethylsulfonyl)piperazine-2,6-dione has a molecular weight of 317.41 g/mol, XLogP of -0.56, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-4-(2-piperidin-4-ylethylsulfonyl)piperazine-2,6-dione is sourced from PubChem (CID 66067816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).