2-[1-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]-1-oxopropan-2-yl]isoindole-1,3-dione

C21H20FN3O5S — CID 55344219

IUPAC2-[1-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]-1-oxopropan-2-yl]isoindole-1,3-dione
SMILESCC(C(=O)N1CCN(S(=O)(=O)c2cccc(F)c2)CC1)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C21H20FN3O5S/c1-14(25-20(27)17-7-2-3-8-18(17)21(25)28)19(26)23-9-11-24(12-10-23)31(29,30)16-6-4-5-15(22)13-16/h2-8,13-14H,9-12H2,1H3
InChIKeyLIWKRIJELCLEIE-UHFFFAOYSA-N
MW445.47 g/mol
LogP1.34
Rot. Bonds4

About 2-[1-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]-1-oxopropan-2-yl]isoindole-1,3-dione

2-[1-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]-1-oxopropan-2-yl]isoindole-1,3-dione (PubChem CID 55344219) has the molecular formula C21H20FN3O5S and a molecular weight of 445.47 g/mol. Its IUPAC name is 2-[1-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]-1-oxopropan-2-yl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[1-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]-1-oxopropan-2-yl]isoindole-1,3-dione
PubChem CID55344219
Molecular FormulaC21H20FN3O5S
Molecular Weight445.47 g/mol
Exact Mass445.11
IUPAC Name2-[1-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]-1-oxopropan-2-yl]isoindole-1,3-dione
SMILESCC(C(=O)N1CCN(S(=O)(=O)c2cccc(F)c2)CC1)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C21H20FN3O5S/c1-14(25-20(27)17-7-2-3-8-18(17)21(25)28)19(26)23-9-11-24(12-10-23)31(29,30)16-6-4-5-15(22)13-16/h2-8,13-14H,9-12H2,1H3
InChIKeyLIWKRIJELCLEIE-UHFFFAOYSA-N
XLogP1.34
TPSA95.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.47
LogP ≤ 51.34
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-[1-[4-(2,6-dichlorophenyl)sulfonylpiperazin-1-yl]-1-oxopropan-2-yl]isoindole-1,3-dione
CID 55337844
2-[1-[4-(3,4-difluorophenyl)sulfonylpiperazin-1-yl]-3-methyl-1-oxobutan-2-yl]isoindole-1,3-dione
CID 55341656
2-[1-[4-(benzenesulfonyl)piperazin-1-yl]-1-oxopropan-2-yl]-4-nitroisoindole-1,3-dione
CID 55339490
2-[(2R)-1-[4-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperazin-1-yl]-1-oxopropan-2-yl]-3-methylideneisoindol-1-one
CID 40952431
2-[1-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperazin-1-yl]-1-oxopropan-2-yl]isoindole-1,3-dione
CID 45354210
[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]-(4-methylphenyl)methanone
CID 7769572
[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]-(4-propan-2-ylphenyl)methanone
CID 9369509
2-[2-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]ethyl]isoindole-1,3-dione
CID 8966684
1-[2-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]propanoyl]imidazolidin-2-one
CID 45351245
(E)-1-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]but-2-en-1-one
CID 9369520
2-(2-chloro-5-methylphenoxy)-1-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]propan-1-one
CID 55792514
4-(3-fluorophenyl)sulfonyl-N-(4-methylphenyl)piperazine-1-carboxamide
CID 51168489

Frequently Asked Questions

What is the IUPAC name of 2-[1-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]-1-oxopropan-2-yl]isoindole-1,3-dione?
The IUPAC name of 2-[1-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]-1-oxopropan-2-yl]isoindole-1,3-dione (CID 55344219) is 2-[1-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]-1-oxopropan-2-yl]isoindole-1,3-dione.
What is the SMILES notation for 2-[1-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]-1-oxopropan-2-yl]isoindole-1,3-dione?
The canonical SMILES for 2-[1-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]-1-oxopropan-2-yl]isoindole-1,3-dione is CC(C(=O)N1CCN(S(=O)(=O)c2cccc(F)c2)CC1)N1C(=O)c2ccccc2C1=O.
What is the InChIKey of 2-[1-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]-1-oxopropan-2-yl]isoindole-1,3-dione?
The InChIKey is LIWKRIJELCLEIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20FN3O5S/c1-14(25-20(27)17-7-2-3-8-18(17)21(25)28)19(26)23-9-11-24(12-10-23)31(29,30)16-6-4-5-15(22)13-16/h2-8,13-14H,9-12H2,1H3.
What are the key properties of 2-[1-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]-1-oxopropan-2-yl]isoindole-1,3-dione?
2-[1-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]-1-oxopropan-2-yl]isoindole-1,3-dione has a molecular weight of 445.47 g/mol, XLogP of 1.34, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]-1-oxopropan-2-yl]isoindole-1,3-dione is sourced from PubChem (CID 55344219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).