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

C25H26FN3O6S — CID 169310930

IUPAC3-[5-fluoro-7-[1-(3-methoxyphenyl)sulfonylpiperidin-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESCOc1cccc(S(=O)(=O)N2CCC(c3cc(F)cc4c3CN(C3CCC(=O)NC3=O)C4=O)CC2)c1
InChIInChI=1S/C25H26FN3O6S/c1-35-17-3-2-4-18(13-17)36(33,34)28-9-7-15(8-10-28)19-11-16(26)12-20-21(19)14-29(25(20)32)22-5-6-23(30)27-24(22)31/h2-4,11-13,15,22H,5-10,14H2,1H3,(H,27,30,31)
InChIKeyYKWSDUJVRNPUSP-UHFFFAOYSA-N
MW515.56 g/mol
LogP2.16
Rot. Bonds5

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

3-[5-fluoro-7-[1-(3-methoxyphenyl)sulfonylpiperidin-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 169310930) has the molecular formula C25H26FN3O6S and a molecular weight of 515.56 g/mol. Its IUPAC name is 3-[5-fluoro-7-[1-(3-methoxyphenyl)sulfonylpiperidin-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

Compound Name3-[5-fluoro-7-[1-(3-methoxyphenyl)sulfonylpiperidin-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
PubChem CID169310930
Molecular FormulaC25H26FN3O6S
Molecular Weight515.56 g/mol
Exact Mass515.15
IUPAC Name3-[5-fluoro-7-[1-(3-methoxyphenyl)sulfonylpiperidin-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESCOc1cccc(S(=O)(=O)N2CCC(c3cc(F)cc4c3CN(C3CCC(=O)NC3=O)C4=O)CC2)c1
InChIInChI=1S/C25H26FN3O6S/c1-35-17-3-2-4-18(13-17)36(33,34)28-9-7-15(8-10-28)19-11-16(26)12-20-21(19)14-29(25(20)32)22-5-6-23(30)27-24(22)31/h2-4,11-13,15,22H,5-10,14H2,1H3,(H,27,30,31)
InChIKeyYKWSDUJVRNPUSP-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-7-[1-(3-methoxyphenyl)sulfonylpiperidin-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The IUPAC name of 3-[5-fluoro-7-[1-(3-methoxyphenyl)sulfonylpiperidin-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (CID 169310930) is 3-[5-fluoro-7-[1-(3-methoxyphenyl)sulfonylpiperidin-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.
What is the SMILES notation for 3-[5-fluoro-7-[1-(3-methoxyphenyl)sulfonylpiperidin-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The canonical SMILES for 3-[5-fluoro-7-[1-(3-methoxyphenyl)sulfonylpiperidin-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is COc1cccc(S(=O)(=O)N2CCC(c3cc(F)cc4c3CN(C3CCC(=O)NC3=O)C4=O)CC2)c1.
What is the InChIKey of 3-[5-fluoro-7-[1-(3-methoxyphenyl)sulfonylpiperidin-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The InChIKey is YKWSDUJVRNPUSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26FN3O6S/c1-35-17-3-2-4-18(13-17)36(33,34)28-9-7-15(8-10-28)19-11-16(26)12-20-21(19)14-29(25(20)32)22-5-6-23(30)27-24(22)31/h2-4,11-13,15,22H,5-10,14H2,1H3,(H,27,30,31).
What are the key properties of 3-[5-fluoro-7-[1-(3-methoxyphenyl)sulfonylpiperidin-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
3-[5-fluoro-7-[1-(3-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-7-[1-(3-methoxyphenyl)sulfonylpiperidin-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 169310930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).