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

C25H26FN3O6S — CID 169311008

IUPAC3-[5-fluoro-6-[1-(4-methoxyphenyl)sulfonylpiperidin-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESCOc1ccc(S(=O)(=O)N2CCC(c3cc4c(cc3F)C(=O)N(C3CCC(=O)NC3=O)C4)CC2)cc1
InChIInChI=1S/C25H26FN3O6S/c1-35-17-2-4-18(5-3-17)36(33,34)28-10-8-15(9-11-28)19-12-16-14-29(25(32)20(16)13-21(19)26)22-6-7-23(30)27-24(22)31/h2-5,12-13,15,22H,6-11,14H2,1H3,(H,27,30,31)
InChIKeyHLWACOKGMBGKGR-UHFFFAOYSA-N
MW515.56 g/mol
LogP2.16
Rot. Bonds5

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

3-[5-fluoro-6-[1-(4-methoxyphenyl)sulfonylpiperidin-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 169311008) has the molecular formula C25H26FN3O6S and a molecular weight of 515.56 g/mol. Its IUPAC name is 3-[5-fluoro-6-[1-(4-methoxyphenyl)sulfonylpiperidin-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

Compound Name3-[5-fluoro-6-[1-(4-methoxyphenyl)sulfonylpiperidin-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
PubChem CID169311008
Molecular FormulaC25H26FN3O6S
Molecular Weight515.56 g/mol
Exact Mass515.15
IUPAC Name3-[5-fluoro-6-[1-(4-methoxyphenyl)sulfonylpiperidin-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESCOc1ccc(S(=O)(=O)N2CCC(c3cc4c(cc3F)C(=O)N(C3CCC(=O)NC3=O)C4)CC2)cc1
InChIInChI=1S/C25H26FN3O6S/c1-35-17-2-4-18(5-3-17)36(33,34)28-10-8-15(9-11-28)19-12-16-14-29(25(32)20(16)13-21(19)26)22-6-7-23(30)27-24(22)31/h2-5,12-13,15,22H,6-11,14H2,1H3,(H,27,30,31)
InChIKeyHLWACOKGMBGKGR-UHFFFAOYSA-N
XLogP2.16
TPSA113.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.56
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[5-fluoro-6-[1-(4-methoxyphenyl)sulfonylpiperidin-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The IUPAC name of 3-[5-fluoro-6-[1-(4-methoxyphenyl)sulfonylpiperidin-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (CID 169311008) is 3-[5-fluoro-6-[1-(4-methoxyphenyl)sulfonylpiperidin-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.
What is the SMILES notation for 3-[5-fluoro-6-[1-(4-methoxyphenyl)sulfonylpiperidin-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The canonical SMILES for 3-[5-fluoro-6-[1-(4-methoxyphenyl)sulfonylpiperidin-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is COc1ccc(S(=O)(=O)N2CCC(c3cc4c(cc3F)C(=O)N(C3CCC(=O)NC3=O)C4)CC2)cc1.
What is the InChIKey of 3-[5-fluoro-6-[1-(4-methoxyphenyl)sulfonylpiperidin-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The InChIKey is HLWACOKGMBGKGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26FN3O6S/c1-35-17-2-4-18(5-3-17)36(33,34)28-10-8-15(9-11-28)19-12-16-14-29(25(32)20(16)13-21(19)26)22-6-7-23(30)27-24(22)31/h2-5,12-13,15,22H,6-11,14H2,1H3,(H,27,30,31).
What are the key properties of 3-[5-fluoro-6-[1-(4-methoxyphenyl)sulfonylpiperidin-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
3-[5-fluoro-6-[1-(4-methoxyphenyl)sulfonylpiperidin-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 515.56 g/mol, XLogP of 2.16, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-fluoro-6-[1-(4-methoxyphenyl)sulfonylpiperidin-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 169311008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).