3-ethyl-4-(2-phenylethenylsulfonyl)piperazine-2,6-dione

C14H16N2O4S — CID 77111938

IUPAC3-ethyl-4-(2-phenylethenylsulfonyl)piperazine-2,6-dione
SMILESCCC1C(=O)NC(=O)CN1S(=O)(=O)C=Cc1ccccc1
InChIInChI=1S/C14H16N2O4S/c1-2-12-14(18)15-13(17)10-16(12)21(19,20)9-8-11-6-4-3-5-7-11/h3-9,12H,2,10H2,1H3,(H,15,17,18)
InChIKeyMDUJSOJLZBILGN-UHFFFAOYSA-N
MW308.36 g/mol
LogP0.72
Rot. Bonds4

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

3-ethyl-4-(2-phenylethenylsulfonyl)piperazine-2,6-dione (PubChem CID 77111938) has the molecular formula C14H16N2O4S and a molecular weight of 308.36 g/mol. Its IUPAC name is 3-ethyl-4-(2-phenylethenylsulfonyl)piperazine-2,6-dione.

Molecular Properties

Compound Name3-ethyl-4-(2-phenylethenylsulfonyl)piperazine-2,6-dione
PubChem CID77111938
Molecular FormulaC14H16N2O4S
Molecular Weight308.36 g/mol
Exact Mass308.08
IUPAC Name3-ethyl-4-(2-phenylethenylsulfonyl)piperazine-2,6-dione
SMILESCCC1C(=O)NC(=O)CN1S(=O)(=O)C=Cc1ccccc1
InChIInChI=1S/C14H16N2O4S/c1-2-12-14(18)15-13(17)10-16(12)21(19,20)9-8-11-6-4-3-5-7-11/h3-9,12H,2,10H2,1H3,(H,15,17,18)
InChIKeyMDUJSOJLZBILGN-UHFFFAOYSA-N
XLogP0.72
TPSA83.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.36
LogP ≤ 50.72
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 3-ethyl-4-(2-phenylethenylsulfonyl)piperazine-2,6-dione?
The IUPAC name of 3-ethyl-4-(2-phenylethenylsulfonyl)piperazine-2,6-dione (CID 77111938) is 3-ethyl-4-(2-phenylethenylsulfonyl)piperazine-2,6-dione.
What is the SMILES notation for 3-ethyl-4-(2-phenylethenylsulfonyl)piperazine-2,6-dione?
The canonical SMILES for 3-ethyl-4-(2-phenylethenylsulfonyl)piperazine-2,6-dione is CCC1C(=O)NC(=O)CN1S(=O)(=O)C=Cc1ccccc1.
What is the InChIKey of 3-ethyl-4-(2-phenylethenylsulfonyl)piperazine-2,6-dione?
The InChIKey is MDUJSOJLZBILGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O4S/c1-2-12-14(18)15-13(17)10-16(12)21(19,20)9-8-11-6-4-3-5-7-11/h3-9,12H,2,10H2,1H3,(H,15,17,18).
What are the key properties of 3-ethyl-4-(2-phenylethenylsulfonyl)piperazine-2,6-dione?
3-ethyl-4-(2-phenylethenylsulfonyl)piperazine-2,6-dione has a molecular weight of 308.36 g/mol, XLogP of 0.72, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-4-(2-phenylethenylsulfonyl)piperazine-2,6-dione is sourced from PubChem (CID 77111938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).