(3S)-3-[4-(4-chlorophenyl)sulfonylpiperazin-1-ium-1-yl]-1-(4-fluorophenyl)pyrrolidine-2,5-dione

C20H20ClFN3O4S+ — CID 2122868

IUPAC(3S)-3-[4-(4-chlorophenyl)sulfonylpiperazin-1-ium-1-yl]-1-(4-fluorophenyl)pyrrolidine-2,5-dione
SMILESO=C1C[C@H]([NH+]2CCN(S(=O)(=O)c3ccc(Cl)cc3)CC2)C(=O)N1c1ccc(F)cc1
InChIInChI=1S/C20H19ClFN3O4S/c21-14-1-7-17(8-2-14)30(28,29)24-11-9-23(10-12-24)18-13-19(26)25(20(18)27)16-5-3-15(22)4-6-16/h1-8,18H,9-13H2/p+1/t18-/m0/s1
InChIKeySADGJOGIQCAYPA-SFHVURJKSA-O
MW452.92 g/mol
LogP0.70
Rot. Bonds4

About (3S)-3-[4-(4-chlorophenyl)sulfonylpiperazin-1-ium-1-yl]-1-(4-fluorophenyl)pyrrolidine-2,5-dione

(3S)-3-[4-(4-chlorophenyl)sulfonylpiperazin-1-ium-1-yl]-1-(4-fluorophenyl)pyrrolidine-2,5-dione (PubChem CID 2122868) has the molecular formula C20H20ClFN3O4S+ and a molecular weight of 452.92 g/mol. Its IUPAC name is (3S)-3-[4-(4-chlorophenyl)sulfonylpiperazin-1-ium-1-yl]-1-(4-fluorophenyl)pyrrolidine-2,5-dione.

Molecular Properties

Compound Name(3S)-3-[4-(4-chlorophenyl)sulfonylpiperazin-1-ium-1-yl]-1-(4-fluorophenyl)pyrrolidine-2,5-dione
PubChem CID2122868
Molecular FormulaC20H20ClFN3O4S+
Molecular Weight452.92 g/mol
Exact Mass452.08
IUPAC Name(3S)-3-[4-(4-chlorophenyl)sulfonylpiperazin-1-ium-1-yl]-1-(4-fluorophenyl)pyrrolidine-2,5-dione
SMILESO=C1C[C@H]([NH+]2CCN(S(=O)(=O)c3ccc(Cl)cc3)CC2)C(=O)N1c1ccc(F)cc1
InChIInChI=1S/C20H19ClFN3O4S/c21-14-1-7-17(8-2-14)30(28,29)24-11-9-23(10-12-24)18-13-19(26)25(20(18)27)16-5-3-15(22)4-6-16/h1-8,18H,9-13H2/p+1/t18-/m0/s1
InChIKeySADGJOGIQCAYPA-SFHVURJKSA-O
XLogP0.70
TPSA79.20 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.92
LogP ≤ 50.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(3S)-1-(4-chlorophenyl)-3-[4-(4-methylphenyl)sulfonylpiperazin-1-ium-1-yl]pyrrolidine-2,5-dione
CID 2108662
(3R)-1-(4-chlorophenyl)-3-[4-(4-methylphenyl)sulfonylpiperazin-1-ium-1-yl]pyrrolidine-2,5-dione
CID 2108664
(3S)-3-[4-[4-[(2R)-butan-2-yl]phenyl]sulfonylpiperazin-1-ium-1-yl]-1-(4-fluorophenyl)pyrrolidine-2,5-dione
CID 2125385
(3S)-3-[4-(benzenesulfonyl)piperazin-1-ium-1-yl]-1-phenylpyrrolidine-2,5-dione
CID 6973950
(3S)-1-(4-fluorophenyl)-3-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]pyrrolidine-2,5-dione
CID 6960556
(3S)-3-[4-(benzenesulfonyl)piperazin-1-ium-1-yl]-1-(3-chlorophenyl)pyrrolidine-2,5-dione
CID 6991523
(3S)-1-(4-chlorophenyl)-3-[4-(2-fluorophenyl)piperazin-1-ium-1-yl]pyrrolidine-2,5-dione
CID 6965108
(3R)-1-(4-chlorophenyl)-3-[4-(4-fluoroanilino)piperidin-1-ium-1-yl]pyrrolidine-2,5-dione
CID 7298611
(3R)-1-(4-chlorophenyl)-3-[4-(4-hydroxyphenyl)piperazin-1-ium-1-yl]pyrrolidine-2,5-dione
CID 7465030
3-(4-methylpiperidin-1-ium-1-yl)-1-(4-morpholin-4-ylsulfonylphenyl)pyrrolidine-2,5-dione
CID 4229549
3-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]-1-phenylpyrrolidine-2,5-dione
CID 4753361
(3R)-1-(4-chlorophenyl)-3-morpholin-4-ium-4-ylpyrrolidine-2,5-dione
CID 6925308

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[4-(4-chlorophenyl)sulfonylpiperazin-1-ium-1-yl]-1-(4-fluorophenyl)pyrrolidine-2,5-dione?
The IUPAC name of (3S)-3-[4-(4-chlorophenyl)sulfonylpiperazin-1-ium-1-yl]-1-(4-fluorophenyl)pyrrolidine-2,5-dione (CID 2122868) is (3S)-3-[4-(4-chlorophenyl)sulfonylpiperazin-1-ium-1-yl]-1-(4-fluorophenyl)pyrrolidine-2,5-dione.
What is the SMILES notation for (3S)-3-[4-(4-chlorophenyl)sulfonylpiperazin-1-ium-1-yl]-1-(4-fluorophenyl)pyrrolidine-2,5-dione?
The canonical SMILES for (3S)-3-[4-(4-chlorophenyl)sulfonylpiperazin-1-ium-1-yl]-1-(4-fluorophenyl)pyrrolidine-2,5-dione is O=C1C[C@H]([NH+]2CCN(S(=O)(=O)c3ccc(Cl)cc3)CC2)C(=O)N1c1ccc(F)cc1.
What is the InChIKey of (3S)-3-[4-(4-chlorophenyl)sulfonylpiperazin-1-ium-1-yl]-1-(4-fluorophenyl)pyrrolidine-2,5-dione?
The InChIKey is SADGJOGIQCAYPA-SFHVURJKSA-O. The full InChI is InChI=1S/C20H19ClFN3O4S/c21-14-1-7-17(8-2-14)30(28,29)24-11-9-23(10-12-24)18-13-19(26)25(20(18)27)16-5-3-15(22)4-6-16/h1-8,18H,9-13H2/p+1/t18-/m0/s1.
What are the key properties of (3S)-3-[4-(4-chlorophenyl)sulfonylpiperazin-1-ium-1-yl]-1-(4-fluorophenyl)pyrrolidine-2,5-dione?
(3S)-3-[4-(4-chlorophenyl)sulfonylpiperazin-1-ium-1-yl]-1-(4-fluorophenyl)pyrrolidine-2,5-dione has a molecular weight of 452.92 g/mol, XLogP of 0.70, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[4-(4-chlorophenyl)sulfonylpiperazin-1-ium-1-yl]-1-(4-fluorophenyl)pyrrolidine-2,5-dione is sourced from PubChem (CID 2122868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).