3-[6-[4-(5-chlorothiophen-2-yl)sulfonylpiperazin-1-yl]-5-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

C21H20ClFN4O5S2 — CID 169311732

About 3-[6-[4-(5-chlorothiophen-2-yl)sulfonylpiperazin-1-yl]-5-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

3-[6-[4-(5-chlorothiophen-2-yl)sulfonylpiperazin-1-yl]-5-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 169311732) has the molecular formula C21H20ClFN4O5S2 and a molecular weight of 527.00 g/mol. Its IUPAC name is 3-[6-[4-(5-chlorothiophen-2-yl)sulfonylpiperazin-1-yl]-5-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[6-[4-(5-chlorothiophen-2-yl)sulfonylpiperazin-1-yl]-5-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• PubChem CID: 169311732
• Molecular Formula: C21H20ClFN4O5S2
• Molecular Weight: 527.00 g/mol
• Exact Mass: 526.05
• IUPAC Name: 3-[6-[4-(5-chlorothiophen-2-yl)sulfonylpiperazin-1-yl]-5-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• SMILES: O=C1CCC(N2Cc3cc(N4CCN(S(=O)(=O)c5ccc(Cl)s5)CC4)c(F)cc3C2=O)C(=O)N1
• InChI: InChI=1S/C21H20ClFN4O5S2/c22-17-2-4-19(33-17)34(31,32)26-7-5-25(6-8-26)16-9-12-11-27(21(30)13(12)10-14(16)23)15-1-3-18(28)24-20(15)29/h2,4,9-10,15H,1,3,5-8,11H2,(H,24,28,29)
• InChIKey: QOIUHPAGKBOTEZ-UHFFFAOYSA-N
• XLogP: 1.81
• TPSA: 107.10 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	527.00
LogP ≤ 5	1.81
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[6-[4-(5-chlorothiophen-2-yl)sulfonylpiperazin-1-yl]-5-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The IUPAC name of 3-[6-[4-(5-chlorothiophen-2-yl)sulfonylpiperazin-1-yl]-5-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (CID 169311732) is 3-[6-[4-(5-chlorothiophen-2-yl)sulfonylpiperazin-1-yl]-5-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

What is the SMILES notation for 3-[6-[4-(5-chlorothiophen-2-yl)sulfonylpiperazin-1-yl]-5-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The canonical SMILES for 3-[6-[4-(5-chlorothiophen-2-yl)sulfonylpiperazin-1-yl]-5-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is O=C1CCC(N2Cc3cc(N4CCN(S(=O)(=O)c5ccc(Cl)s5)CC4)c(F)cc3C2=O)C(=O)N1.

What is the InChIKey of 3-[6-[4-(5-chlorothiophen-2-yl)sulfonylpiperazin-1-yl]-5-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The InChIKey is QOIUHPAGKBOTEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClFN4O5S2/c22-17-2-4-19(33-17)34(31,32)26-7-5-25(6-8-26)16-9-12-11-27(21(30)13(12)10-14(16)23)15-1-3-18(28)24-20(15)29/h2,4,9-10,15H,1,3,5-8,11H2,(H,24,28,29).

What are the key properties of 3-[6-[4-(5-chlorothiophen-2-yl)sulfonylpiperazin-1-yl]-5-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

3-[6-[4-(5-chlorothiophen-2-yl)sulfonylpiperazin-1-yl]-5-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 527.00 g/mol, XLogP of 1.81, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[6-[4-(5-chlorothiophen-2-yl)sulfonylpiperazin-1-yl]-5-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 169311732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).