3-[7-[4-(3-chlorophenyl)sulfonylpiperazin-1-yl]-5-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

C23H22ClFN4O5S — CID 169310940

About 3-[7-[4-(3-chlorophenyl)sulfonylpiperazin-1-yl]-5-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

3-[7-[4-(3-chlorophenyl)sulfonylpiperazin-1-yl]-5-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 169310940) has the molecular formula C23H22ClFN4O5S and a molecular weight of 520.97 g/mol. Its IUPAC name is 3-[7-[4-(3-chlorophenyl)sulfonylpiperazin-1-yl]-5-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[7-[4-(3-chlorophenyl)sulfonylpiperazin-1-yl]-5-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• PubChem CID: 169310940
• Molecular Formula: C23H22ClFN4O5S
• Molecular Weight: 520.97 g/mol
• Exact Mass: 520.10
• IUPAC Name: 3-[7-[4-(3-chlorophenyl)sulfonylpiperazin-1-yl]-5-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• SMILES: O=C1CCC(N2Cc3c(cc(F)cc3N3CCN(S(=O)(=O)c4cccc(Cl)c4)CC3)C2=O)C(=O)N1
• InChI: InChI=1S/C23H22ClFN4O5S/c24-14-2-1-3-16(10-14)35(33,34)28-8-6-27(7-9-28)20-12-15(25)11-17-18(20)13-29(23(17)32)19-4-5-21(30)26-22(19)31/h1-3,10-12,19H,4-9,13H2,(H,26,30,31)
• InChIKey: XBNHKSOKZGKVLH-UHFFFAOYSA-N
• XLogP: 1.75
• TPSA: 107.10 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	520.97
LogP ≤ 5	1.75
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[7-[4-(3-chlorophenyl)sulfonylpiperazin-1-yl]-5-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The IUPAC name of 3-[7-[4-(3-chlorophenyl)sulfonylpiperazin-1-yl]-5-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (CID 169310940) is 3-[7-[4-(3-chlorophenyl)sulfonylpiperazin-1-yl]-5-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

What is the SMILES notation for 3-[7-[4-(3-chlorophenyl)sulfonylpiperazin-1-yl]-5-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The canonical SMILES for 3-[7-[4-(3-chlorophenyl)sulfonylpiperazin-1-yl]-5-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is O=C1CCC(N2Cc3c(cc(F)cc3N3CCN(S(=O)(=O)c4cccc(Cl)c4)CC3)C2=O)C(=O)N1.

What is the InChIKey of 3-[7-[4-(3-chlorophenyl)sulfonylpiperazin-1-yl]-5-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The InChIKey is XBNHKSOKZGKVLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22ClFN4O5S/c24-14-2-1-3-16(10-14)35(33,34)28-8-6-27(7-9-28)20-12-15(25)11-17-18(20)13-29(23(17)32)19-4-5-21(30)26-22(19)31/h1-3,10-12,19H,4-9,13H2,(H,26,30,31).

What are the key properties of 3-[7-[4-(3-chlorophenyl)sulfonylpiperazin-1-yl]-5-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

3-[7-[4-(3-chlorophenyl)sulfonylpiperazin-1-yl]-5-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 520.97 g/mol, XLogP of 1.75, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[7-[4-(3-chlorophenyl)sulfonylpiperazin-1-yl]-5-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 169310940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).