2-[3-[4-(4-fluorophenyl)sulfonylpiperidin-1-yl]-3-oxopropyl]isoindole-1,3-dione

C22H21FN2O5S — CID 90589734

IUPAC2-[3-[4-(4-fluorophenyl)sulfonylpiperidin-1-yl]-3-oxopropyl]isoindole-1,3-dione
SMILESO=C(CCN1C(=O)c2ccccc2C1=O)N1CCC(S(=O)(=O)c2ccc(F)cc2)CC1
InChIInChI=1S/C22H21FN2O5S/c23-15-5-7-16(8-6-15)31(29,30)17-9-12-24(13-10-17)20(26)11-14-25-21(27)18-3-1-2-4-19(18)22(25)28/h1-8,17H,9-14H2
InChIKeyBTTWPXPZXPJYEF-UHFFFAOYSA-N
MW444.48 g/mol
LogP2.28
Rot. Bonds5

About 2-[3-[4-(4-fluorophenyl)sulfonylpiperidin-1-yl]-3-oxopropyl]isoindole-1,3-dione

2-[3-[4-(4-fluorophenyl)sulfonylpiperidin-1-yl]-3-oxopropyl]isoindole-1,3-dione (PubChem CID 90589734) has the molecular formula C22H21FN2O5S and a molecular weight of 444.48 g/mol. Its IUPAC name is 2-[3-[4-(4-fluorophenyl)sulfonylpiperidin-1-yl]-3-oxopropyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[3-[4-(4-fluorophenyl)sulfonylpiperidin-1-yl]-3-oxopropyl]isoindole-1,3-dione
PubChem CID90589734
Molecular FormulaC22H21FN2O5S
Molecular Weight444.48 g/mol
Exact Mass444.12
IUPAC Name2-[3-[4-(4-fluorophenyl)sulfonylpiperidin-1-yl]-3-oxopropyl]isoindole-1,3-dione
SMILESO=C(CCN1C(=O)c2ccccc2C1=O)N1CCC(S(=O)(=O)c2ccc(F)cc2)CC1
InChIInChI=1S/C22H21FN2O5S/c23-15-5-7-16(8-6-15)31(29,30)17-9-12-24(13-10-17)20(26)11-14-25-21(27)18-3-1-2-4-19(18)22(25)28/h1-8,17H,9-14H2
InChIKeyBTTWPXPZXPJYEF-UHFFFAOYSA-N
XLogP2.28
TPSA91.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.48
LogP ≤ 52.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[3-[3-(4-chlorophenyl)sulfonylpyrrolidin-1-yl]-3-oxopropyl]isoindole-1,3-dione
CID 90587749
2-[6-[3-(4-fluorophenyl)sulfonylazetidin-1-yl]-6-oxohexyl]isoindole-1,3-dione
CID 90593040
2-[3-[4-(4-fluorophenyl)piperazin-1-yl]-3-oxopropyl]isoindole-1,3-dione
CID 2302169
2-[3-[3-(4-chlorophenyl)sulfonylazetidin-1-yl]-3-oxopropyl]isoindole-1,3-dione
CID 90595027
1-[4-(4-fluorophenyl)sulfonylpiperidin-1-yl]pentan-1-one
CID 90589548
2-[3-[4-(2-methylpropylsulfonyl)piperidin-1-yl]-3-oxopropyl]isoindole-1,3-dione
CID 90590163
2-[3-[3-(4-methoxyphenyl)sulfonylazetidin-1-yl]-3-oxopropyl]isoindole-1,3-dione
CID 90593499
2-[3-(4-benzoylpiperidin-1-yl)-3-oxopropyl]isoindole-1,3-dione
CID 51323644
N-[1-[3-(1,3-dioxoisoindol-2-yl)propanoyl]piperidin-4-yl]methanesulfonamide
CID 108564737
2,6-difluoro-N-[3-[4-(4-fluorophenyl)sulfonylpiperidin-1-yl]-3-oxopropyl]benzenesulfonamide
CID 90589644
N-[1-[3-(1,3-dioxoisoindol-2-yl)propanoyl]piperidin-4-yl]benzamide
CID 108555965
2-[3-[4-(dimethylsulfamoylamino)piperidin-1-yl]-3-oxopropyl]-1,3-dioxoisoindole
CID 108564716

Frequently Asked Questions

What is the IUPAC name of 2-[3-[4-(4-fluorophenyl)sulfonylpiperidin-1-yl]-3-oxopropyl]isoindole-1,3-dione?
The IUPAC name of 2-[3-[4-(4-fluorophenyl)sulfonylpiperidin-1-yl]-3-oxopropyl]isoindole-1,3-dione (CID 90589734) is 2-[3-[4-(4-fluorophenyl)sulfonylpiperidin-1-yl]-3-oxopropyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[3-[4-(4-fluorophenyl)sulfonylpiperidin-1-yl]-3-oxopropyl]isoindole-1,3-dione?
The canonical SMILES for 2-[3-[4-(4-fluorophenyl)sulfonylpiperidin-1-yl]-3-oxopropyl]isoindole-1,3-dione is O=C(CCN1C(=O)c2ccccc2C1=O)N1CCC(S(=O)(=O)c2ccc(F)cc2)CC1.
What is the InChIKey of 2-[3-[4-(4-fluorophenyl)sulfonylpiperidin-1-yl]-3-oxopropyl]isoindole-1,3-dione?
The InChIKey is BTTWPXPZXPJYEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21FN2O5S/c23-15-5-7-16(8-6-15)31(29,30)17-9-12-24(13-10-17)20(26)11-14-25-21(27)18-3-1-2-4-19(18)22(25)28/h1-8,17H,9-14H2.
What are the key properties of 2-[3-[4-(4-fluorophenyl)sulfonylpiperidin-1-yl]-3-oxopropyl]isoindole-1,3-dione?
2-[3-[4-(4-fluorophenyl)sulfonylpiperidin-1-yl]-3-oxopropyl]isoindole-1,3-dione has a molecular weight of 444.48 g/mol, XLogP of 2.28, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[4-(4-fluorophenyl)sulfonylpiperidin-1-yl]-3-oxopropyl]isoindole-1,3-dione is sourced from PubChem (CID 90589734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).