1-(3-chloro-4-fluorophenyl)-3-[4-(4-methylsulfonylphenyl)piperazin-1-yl]pyrrolidine-2,5-dione

C21H21ClFN3O4S — CID 5166097

IUPAC1-(3-chloro-4-fluorophenyl)-3-[4-(4-methylsulfonylphenyl)piperazin-1-yl]pyrrolidine-2,5-dione
SMILESCS(=O)(=O)c1ccc(N2CCN(C3CC(=O)N(c4ccc(F)c(Cl)c4)C3=O)CC2)cc1
InChIInChI=1S/C21H21ClFN3O4S/c1-31(29,30)16-5-2-14(3-6-16)24-8-10-25(11-9-24)19-13-20(27)26(21(19)28)15-4-7-18(23)17(22)12-15/h2-7,12,19H,8-11,13H2,1H3
InChIKeyMQRHPDQCTAVEGJ-UHFFFAOYSA-N
MW465.93 g/mol
LogP2.34
Rot. Bonds4

About 1-(3-chloro-4-fluorophenyl)-3-[4-(4-methylsulfonylphenyl)piperazin-1-yl]pyrrolidine-2,5-dione

1-(3-chloro-4-fluorophenyl)-3-[4-(4-methylsulfonylphenyl)piperazin-1-yl]pyrrolidine-2,5-dione (PubChem CID 5166097) has the molecular formula C21H21ClFN3O4S and a molecular weight of 465.93 g/mol. Its IUPAC name is 1-(3-chloro-4-fluorophenyl)-3-[4-(4-methylsulfonylphenyl)piperazin-1-yl]pyrrolidine-2,5-dione.

Molecular Properties

Compound Name1-(3-chloro-4-fluorophenyl)-3-[4-(4-methylsulfonylphenyl)piperazin-1-yl]pyrrolidine-2,5-dione
PubChem CID5166097
Molecular FormulaC21H21ClFN3O4S
Molecular Weight465.93 g/mol
Exact Mass465.09
IUPAC Name1-(3-chloro-4-fluorophenyl)-3-[4-(4-methylsulfonylphenyl)piperazin-1-yl]pyrrolidine-2,5-dione
SMILESCS(=O)(=O)c1ccc(N2CCN(C3CC(=O)N(c4ccc(F)c(Cl)c4)C3=O)CC2)cc1
InChIInChI=1S/C21H21ClFN3O4S/c1-31(29,30)16-5-2-14(3-6-16)24-8-10-25(11-9-24)19-13-20(27)26(21(19)28)15-4-7-18(23)17(22)12-15/h2-7,12,19H,8-11,13H2,1H3
InChIKeyMQRHPDQCTAVEGJ-UHFFFAOYSA-N
XLogP2.34
TPSA78.00 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.93
LogP ≤ 52.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(3R)-1-(4-chlorophenyl)-3-[4-(4-chlorophenyl)piperazin-1-yl]pyrrolidine-2,5-dione
CID 1115587
(3R)-3-[4-(4-chlorophenyl)piperazin-1-yl]-1-(3,5-dichlorophenyl)pyrrolidine-2,5-dione
CID 1353414
(3R)-1-(3-chlorophenyl)-3-[4-(4-chlorophenyl)piperazin-1-yl]pyrrolidine-2,5-dione
CID 1087586
1-(3-chlorophenyl)-3-[4-(3,4-dichlorophenyl)piperazin-1-yl]pyrrolidine-2,5-dione
CID 2949652
(3R)-3-[4-(4-acetylphenyl)piperazin-1-yl]-1-(3,4-dichlorophenyl)pyrrolidine-2,5-dione
CID 99935790
(3R)-1-(3,4-dichlorophenyl)-3-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]pyrrolidine-2,5-dione
CID 2085480
(3R)-3-[4-(4-chlorophenyl)piperazin-1-yl]-1-(4-methoxyphenyl)pyrrolidine-2,5-dione
CID 1098219
(3S)-1-(3-chloro-4-fluorophenyl)-3-(4-phenylpiperidin-1-yl)pyrrolidine-2,5-dione
CID 7358160
(3R)-3-[4-(4-chlorophenyl)piperazin-1-yl]-1-(2-fluorophenyl)pyrrolidine-2,5-dione
CID 1109081
3-[4-(4-chlorophenyl)piperazin-1-yl]-1-(2,4-dimethylphenyl)pyrrolidine-2,5-dione
CID 2852672
(3S)-1-(3,5-dichlorophenyl)-3-[4-(4-nitrophenyl)piperazin-1-yl]pyrrolidine-2,5-dione
CID 7083208
1-(3,4-dichlorophenyl)-3-[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]pyrrolidine-2,5-dione
CID 4966397

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-4-fluorophenyl)-3-[4-(4-methylsulfonylphenyl)piperazin-1-yl]pyrrolidine-2,5-dione?
The IUPAC name of 1-(3-chloro-4-fluorophenyl)-3-[4-(4-methylsulfonylphenyl)piperazin-1-yl]pyrrolidine-2,5-dione (CID 5166097) is 1-(3-chloro-4-fluorophenyl)-3-[4-(4-methylsulfonylphenyl)piperazin-1-yl]pyrrolidine-2,5-dione.
What is the SMILES notation for 1-(3-chloro-4-fluorophenyl)-3-[4-(4-methylsulfonylphenyl)piperazin-1-yl]pyrrolidine-2,5-dione?
The canonical SMILES for 1-(3-chloro-4-fluorophenyl)-3-[4-(4-methylsulfonylphenyl)piperazin-1-yl]pyrrolidine-2,5-dione is CS(=O)(=O)c1ccc(N2CCN(C3CC(=O)N(c4ccc(F)c(Cl)c4)C3=O)CC2)cc1.
What is the InChIKey of 1-(3-chloro-4-fluorophenyl)-3-[4-(4-methylsulfonylphenyl)piperazin-1-yl]pyrrolidine-2,5-dione?
The InChIKey is MQRHPDQCTAVEGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClFN3O4S/c1-31(29,30)16-5-2-14(3-6-16)24-8-10-25(11-9-24)19-13-20(27)26(21(19)28)15-4-7-18(23)17(22)12-15/h2-7,12,19H,8-11,13H2,1H3.
What are the key properties of 1-(3-chloro-4-fluorophenyl)-3-[4-(4-methylsulfonylphenyl)piperazin-1-yl]pyrrolidine-2,5-dione?
1-(3-chloro-4-fluorophenyl)-3-[4-(4-methylsulfonylphenyl)piperazin-1-yl]pyrrolidine-2,5-dione has a molecular weight of 465.93 g/mol, XLogP of 2.34, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-4-fluorophenyl)-3-[4-(4-methylsulfonylphenyl)piperazin-1-yl]pyrrolidine-2,5-dione is sourced from PubChem (CID 5166097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).