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

C21H21ClFN3O5S — CID 4969266

IUPAC1-(5-chloro-2-methoxyphenyl)-3-[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]pyrrolidine-2,5-dione
SMILESCOc1ccc(Cl)cc1N1C(=O)CC(N2CCN(S(=O)(=O)c3ccccc3F)CC2)C1=O
InChIInChI=1S/C21H21ClFN3O5S/c1-31-18-7-6-14(22)12-16(18)26-20(27)13-17(21(26)28)24-8-10-25(11-9-24)32(29,30)19-5-3-2-4-15(19)23/h2-7,12,17H,8-11,13H2,1H3
InChIKeyCORODPVBCFMZAH-UHFFFAOYSA-N
MW481.93 g/mol
LogP2.13
Rot. Bonds5

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

1-(5-chloro-2-methoxyphenyl)-3-[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]pyrrolidine-2,5-dione (PubChem CID 4969266) has the molecular formula C21H21ClFN3O5S and a molecular weight of 481.93 g/mol. Its IUPAC name is 1-(5-chloro-2-methoxyphenyl)-3-[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]pyrrolidine-2,5-dione.

Molecular Properties

Compound Name1-(5-chloro-2-methoxyphenyl)-3-[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]pyrrolidine-2,5-dione
PubChem CID4969266
Molecular FormulaC21H21ClFN3O5S
Molecular Weight481.93 g/mol
Exact Mass481.09
IUPAC Name1-(5-chloro-2-methoxyphenyl)-3-[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]pyrrolidine-2,5-dione
SMILESCOc1ccc(Cl)cc1N1C(=O)CC(N2CCN(S(=O)(=O)c3ccccc3F)CC2)C1=O
InChIInChI=1S/C21H21ClFN3O5S/c1-31-18-7-6-14(22)12-16(18)26-20(27)13-17(21(26)28)24-8-10-25(11-9-24)32(29,30)19-5-3-2-4-15(19)23/h2-7,12,17H,8-11,13H2,1H3
InChIKeyCORODPVBCFMZAH-UHFFFAOYSA-N
XLogP2.13
TPSA87.23 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.93
LogP ≤ 52.13
H-Bond Donors ≤ 50
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 1-(5-chloro-2-methoxyphenyl)-3-[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]pyrrolidine-2,5-dione?
The IUPAC name of 1-(5-chloro-2-methoxyphenyl)-3-[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]pyrrolidine-2,5-dione (CID 4969266) is 1-(5-chloro-2-methoxyphenyl)-3-[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]pyrrolidine-2,5-dione.
What is the SMILES notation for 1-(5-chloro-2-methoxyphenyl)-3-[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]pyrrolidine-2,5-dione?
The canonical SMILES for 1-(5-chloro-2-methoxyphenyl)-3-[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]pyrrolidine-2,5-dione is COc1ccc(Cl)cc1N1C(=O)CC(N2CCN(S(=O)(=O)c3ccccc3F)CC2)C1=O.
What is the InChIKey of 1-(5-chloro-2-methoxyphenyl)-3-[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]pyrrolidine-2,5-dione?
The InChIKey is CORODPVBCFMZAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClFN3O5S/c1-31-18-7-6-14(22)12-16(18)26-20(27)13-17(21(26)28)24-8-10-25(11-9-24)32(29,30)19-5-3-2-4-15(19)23/h2-7,12,17H,8-11,13H2,1H3.
What are the key properties of 1-(5-chloro-2-methoxyphenyl)-3-[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]pyrrolidine-2,5-dione?
1-(5-chloro-2-methoxyphenyl)-3-[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]pyrrolidine-2,5-dione has a molecular weight of 481.93 g/mol, XLogP of 2.13, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-chloro-2-methoxyphenyl)-3-[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]pyrrolidine-2,5-dione is sourced from PubChem (CID 4969266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).