1-ethyl-4-[2-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]-2-oxoethyl]piperazine-2,3-dione

C19H25FN4O5S — CID 55909367

About 1-ethyl-4-[2-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]-2-oxoethyl]piperazine-2,3-dione

1-ethyl-4-[2-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]-2-oxoethyl]piperazine-2,3-dione (PubChem CID 55909367) has the molecular formula C19H25FN4O5S and a molecular weight of 440.50 g/mol. Its IUPAC name is 1-ethyl-4-[2-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]-2-oxoethyl]piperazine-2,3-dione.

Molecular Properties

• Compound Name: 1-ethyl-4-[2-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]-2-oxoethyl]piperazine-2,3-dione
• PubChem CID: 55909367
• Molecular Formula: C19H25FN4O5S
• Molecular Weight: 440.50 g/mol
• Exact Mass: 440.15
• IUPAC Name: 1-ethyl-4-[2-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]-2-oxoethyl]piperazine-2,3-dione
• SMILES: CCN1CCN(CC(=O)N2CCCN(S(=O)(=O)c3ccc(F)cc3)CC2)C(=O)C1=O
• InChI: InChI=1S/C19H25FN4O5S/c1-2-21-10-11-23(19(27)18(21)26)14-17(25)22-8-3-9-24(13-12-22)30(28,29)16-6-4-15(20)5-7-16/h4-7H,2-3,8-14H2,1H3
• InChIKey: XSTZIHPFIVGUFD-UHFFFAOYSA-N
• XLogP: -0.26
• TPSA: 98.31 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	440.50
LogP ≤ 5	-0.26
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-4-[2-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]-2-oxoethyl]piperazine-2,3-dione?

The IUPAC name of 1-ethyl-4-[2-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]-2-oxoethyl]piperazine-2,3-dione (CID 55909367) is 1-ethyl-4-[2-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]-2-oxoethyl]piperazine-2,3-dione.

What is the SMILES notation for 1-ethyl-4-[2-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]-2-oxoethyl]piperazine-2,3-dione?

The canonical SMILES for 1-ethyl-4-[2-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]-2-oxoethyl]piperazine-2,3-dione is CCN1CCN(CC(=O)N2CCCN(S(=O)(=O)c3ccc(F)cc3)CC2)C(=O)C1=O.

What is the InChIKey of 1-ethyl-4-[2-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]-2-oxoethyl]piperazine-2,3-dione?

The InChIKey is XSTZIHPFIVGUFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25FN4O5S/c1-2-21-10-11-23(19(27)18(21)26)14-17(25)22-8-3-9-24(13-12-22)30(28,29)16-6-4-15(20)5-7-16/h4-7H,2-3,8-14H2,1H3.

What are the key properties of 1-ethyl-4-[2-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]-2-oxoethyl]piperazine-2,3-dione?

1-ethyl-4-[2-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]-2-oxoethyl]piperazine-2,3-dione has a molecular weight of 440.50 g/mol, XLogP of -0.26, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-ethyl-4-[2-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]-2-oxoethyl]piperazine-2,3-dione is sourced from PubChem (CID 55909367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).