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

C25H27FN4O5S — CID 169311161

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

3-[6-[4-(2,6-dimethylphenyl)sulfonylpiperazin-1-yl]-5-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 169311161) has the molecular formula C25H27FN4O5S and a molecular weight of 514.58 g/mol. Its IUPAC name is 3-[6-[4-(2,6-dimethylphenyl)sulfonylpiperazin-1-yl]-5-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[6-[4-(2,6-dimethylphenyl)sulfonylpiperazin-1-yl]-5-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• PubChem CID: 169311161
• Molecular Formula: C25H27FN4O5S
• Molecular Weight: 514.58 g/mol
• Exact Mass: 514.17
• IUPAC Name: 3-[6-[4-(2,6-dimethylphenyl)sulfonylpiperazin-1-yl]-5-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• SMILES: Cc1cccc(C)c1S(=O)(=O)N1CCN(c2cc3c(cc2F)C(=O)N(C2CCC(=O)NC2=O)C3)CC1
• InChI: InChI=1S/C25H27FN4O5S/c1-15-4-3-5-16(2)23(15)36(34,35)29-10-8-28(9-11-29)21-12-17-14-30(25(33)18(17)13-19(21)26)20-6-7-22(31)27-24(20)32/h3-5,12-13,20H,6-11,14H2,1-2H3,(H,27,31,32)
• InChIKey: VNCKOCOIPCWNSO-UHFFFAOYSA-N
• XLogP: 1.71
• TPSA: 107.10 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	514.58
LogP ≤ 5	1.71
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-[6-[4-(2,6-dimethylphenyl)sulfonylpiperazin-1-yl]-5-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The IUPAC name of 3-[6-[4-(2,6-dimethylphenyl)sulfonylpiperazin-1-yl]-5-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (CID 169311161) is 3-[6-[4-(2,6-dimethylphenyl)sulfonylpiperazin-1-yl]-5-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

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

The canonical SMILES for 3-[6-[4-(2,6-dimethylphenyl)sulfonylpiperazin-1-yl]-5-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is Cc1cccc(C)c1S(=O)(=O)N1CCN(c2cc3c(cc2F)C(=O)N(C2CCC(=O)NC2=O)C3)CC1.

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

The InChIKey is VNCKOCOIPCWNSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27FN4O5S/c1-15-4-3-5-16(2)23(15)36(34,35)29-10-8-28(9-11-29)21-12-17-14-30(25(33)18(17)13-19(21)26)20-6-7-22(31)27-24(20)32/h3-5,12-13,20H,6-11,14H2,1-2H3,(H,27,31,32).

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

3-[6-[4-(2,6-dimethylphenyl)sulfonylpiperazin-1-yl]-5-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 514.58 g/mol, XLogP of 1.71, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[6-[4-(2,6-dimethylphenyl)sulfonylpiperazin-1-yl]-5-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 169311161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).