1-benzyl-4-[1-(4-ethylphenyl)sulfonylpiperidin-4-yl]piperazine-2,3-dione

C24H29N3O4S — CID 53053360

IUPAC1-benzyl-4-[1-(4-ethylphenyl)sulfonylpiperidin-4-yl]piperazine-2,3-dione
SMILESCCc1ccc(S(=O)(=O)N2CCC(N3CCN(Cc4ccccc4)C(=O)C3=O)CC2)cc1
InChIInChI=1S/C24H29N3O4S/c1-2-19-8-10-22(11-9-19)32(30,31)26-14-12-21(13-15-26)27-17-16-25(23(28)24(27)29)18-20-6-4-3-5-7-20/h3-11,21H,2,12-18H2,1H3
InChIKeyXRZVFMNACQSUBV-UHFFFAOYSA-N
MW455.58 g/mol
LogP2.27
Rot. Bonds6

About 1-benzyl-4-[1-(4-ethylphenyl)sulfonylpiperidin-4-yl]piperazine-2,3-dione

1-benzyl-4-[1-(4-ethylphenyl)sulfonylpiperidin-4-yl]piperazine-2,3-dione (PubChem CID 53053360) has the molecular formula C24H29N3O4S and a molecular weight of 455.58 g/mol. Its IUPAC name is 1-benzyl-4-[1-(4-ethylphenyl)sulfonylpiperidin-4-yl]piperazine-2,3-dione.

Molecular Properties

Compound Name1-benzyl-4-[1-(4-ethylphenyl)sulfonylpiperidin-4-yl]piperazine-2,3-dione
PubChem CID53053360
Molecular FormulaC24H29N3O4S
Molecular Weight455.58 g/mol
Exact Mass455.19
IUPAC Name1-benzyl-4-[1-(4-ethylphenyl)sulfonylpiperidin-4-yl]piperazine-2,3-dione
SMILESCCc1ccc(S(=O)(=O)N2CCC(N3CCN(Cc4ccccc4)C(=O)C3=O)CC2)cc1
InChIInChI=1S/C24H29N3O4S/c1-2-19-8-10-22(11-9-19)32(30,31)26-14-12-21(13-15-26)27-17-16-25(23(28)24(27)29)18-20-6-4-3-5-7-20/h3-11,21H,2,12-18H2,1H3
InChIKeyXRZVFMNACQSUBV-UHFFFAOYSA-N
XLogP2.27
TPSA78.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.58
LogP ≤ 52.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-benzyl-4-[1-(4-ethylphenyl)sulfonylpiperidin-4-yl]piperazine-2,3-dione?
The IUPAC name of 1-benzyl-4-[1-(4-ethylphenyl)sulfonylpiperidin-4-yl]piperazine-2,3-dione (CID 53053360) is 1-benzyl-4-[1-(4-ethylphenyl)sulfonylpiperidin-4-yl]piperazine-2,3-dione.
What is the SMILES notation for 1-benzyl-4-[1-(4-ethylphenyl)sulfonylpiperidin-4-yl]piperazine-2,3-dione?
The canonical SMILES for 1-benzyl-4-[1-(4-ethylphenyl)sulfonylpiperidin-4-yl]piperazine-2,3-dione is CCc1ccc(S(=O)(=O)N2CCC(N3CCN(Cc4ccccc4)C(=O)C3=O)CC2)cc1.
What is the InChIKey of 1-benzyl-4-[1-(4-ethylphenyl)sulfonylpiperidin-4-yl]piperazine-2,3-dione?
The InChIKey is XRZVFMNACQSUBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N3O4S/c1-2-19-8-10-22(11-9-19)32(30,31)26-14-12-21(13-15-26)27-17-16-25(23(28)24(27)29)18-20-6-4-3-5-7-20/h3-11,21H,2,12-18H2,1H3.
What are the key properties of 1-benzyl-4-[1-(4-ethylphenyl)sulfonylpiperidin-4-yl]piperazine-2,3-dione?
1-benzyl-4-[1-(4-ethylphenyl)sulfonylpiperidin-4-yl]piperazine-2,3-dione has a molecular weight of 455.58 g/mol, XLogP of 2.27, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-4-[1-(4-ethylphenyl)sulfonylpiperidin-4-yl]piperazine-2,3-dione is sourced from PubChem (CID 53053360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).