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

C20H21ClN3O4S+ — CID 6991523

IUPAC(3S)-3-[4-(benzenesulfonyl)piperazin-1-ium-1-yl]-1-(3-chlorophenyl)pyrrolidine-2,5-dione
SMILESO=C1C[C@H]([NH+]2CCN(S(=O)(=O)c3ccccc3)CC2)C(=O)N1c1cccc(Cl)c1
InChIInChI=1S/C20H20ClN3O4S/c21-15-5-4-6-16(13-15)24-19(25)14-18(20(24)26)22-9-11-23(12-10-22)29(27,28)17-7-2-1-3-8-17/h1-8,13,18H,9-12,14H2/p+1/t18-/m0/s1
InChIKeyRKVSOILKCNMCED-SFHVURJKSA-O
MW434.93 g/mol
LogP0.56
Rot. Bonds4

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

(3S)-3-[4-(benzenesulfonyl)piperazin-1-ium-1-yl]-1-(3-chlorophenyl)pyrrolidine-2,5-dione (PubChem CID 6991523) has the molecular formula C20H21ClN3O4S+ and a molecular weight of 434.93 g/mol. Its IUPAC name is (3S)-3-[4-(benzenesulfonyl)piperazin-1-ium-1-yl]-1-(3-chlorophenyl)pyrrolidine-2,5-dione.

Molecular Properties

Compound Name(3S)-3-[4-(benzenesulfonyl)piperazin-1-ium-1-yl]-1-(3-chlorophenyl)pyrrolidine-2,5-dione
PubChem CID6991523
Molecular FormulaC20H21ClN3O4S+
Molecular Weight434.93 g/mol
Exact Mass434.09
IUPAC Name(3S)-3-[4-(benzenesulfonyl)piperazin-1-ium-1-yl]-1-(3-chlorophenyl)pyrrolidine-2,5-dione
SMILESO=C1C[C@H]([NH+]2CCN(S(=O)(=O)c3ccccc3)CC2)C(=O)N1c1cccc(Cl)c1
InChIInChI=1S/C20H20ClN3O4S/c21-15-5-4-6-16(13-15)24-19(25)14-18(20(24)26)22-9-11-23(12-10-22)29(27,28)17-7-2-1-3-8-17/h1-8,13,18H,9-12,14H2/p+1/t18-/m0/s1
InChIKeyRKVSOILKCNMCED-SFHVURJKSA-O
XLogP0.56
TPSA79.20 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.93
LogP ≤ 50.56
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)-3-[4-(benzenesulfonyl)piperazin-1-ium-1-yl]-1-phenylpyrrolidine-2,5-dione
CID 6973950
(3R)-1-(3-chlorophenyl)-3-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-ium-1-yl]pyrrolidine-2,5-dione
CID 2091980
2-[4-[1-(3-chlorophenyl)-2,5-dioxopyrrolidin-3-yl]piperazin-4-ium-1-yl]phenolate
CID 3406381
1-(3-chlorophenyl)-3-piperidin-1-ium-1-ylpyrrolidine-2,5-dione
CID 4743399
(3S)-3-[4-(4-chlorophenyl)sulfonylpiperazin-1-ium-1-yl]-1-(4-fluorophenyl)pyrrolidine-2,5-dione
CID 2122868
1-(3,4-dichlorophenyl)-3-(4-phenylpiperazin-1-ium-1-yl)pyrrolidine-2,5-dione
CID 4753360
(3R)-1-(4-chlorophenyl)-3-[4-(4-methylphenyl)sulfonylpiperazin-1-ium-1-yl]pyrrolidine-2,5-dione
CID 2108664
(3S)-1-(4-chlorophenyl)-3-[4-(4-methylphenyl)sulfonylpiperazin-1-ium-1-yl]pyrrolidine-2,5-dione
CID 2108662
(3S)-1-(3-chlorophenyl)-3-morpholin-4-ium-4-ylpyrrolidine-2,5-dione
CID 6944442
(3S)-1-(3-chlorophenyl)-3-[4-(3-methoxyphenyl)piperazin-1-ium-1-yl]pyrrolidine-2,5-dione
CID 6978513
(3S)-3-(4-benzylpiperidin-1-ium-1-yl)-1-(3-chlorophenyl)pyrrolidine-2,5-dione
CID 6982477
1-(2,4-dichlorophenyl)-3-(4-phenylpiperazin-1-ium-1-yl)pyrrolidine-2,5-dione
CID 4121741

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[4-(benzenesulfonyl)piperazin-1-ium-1-yl]-1-(3-chlorophenyl)pyrrolidine-2,5-dione?
The IUPAC name of (3S)-3-[4-(benzenesulfonyl)piperazin-1-ium-1-yl]-1-(3-chlorophenyl)pyrrolidine-2,5-dione (CID 6991523) is (3S)-3-[4-(benzenesulfonyl)piperazin-1-ium-1-yl]-1-(3-chlorophenyl)pyrrolidine-2,5-dione.
What is the SMILES notation for (3S)-3-[4-(benzenesulfonyl)piperazin-1-ium-1-yl]-1-(3-chlorophenyl)pyrrolidine-2,5-dione?
The canonical SMILES for (3S)-3-[4-(benzenesulfonyl)piperazin-1-ium-1-yl]-1-(3-chlorophenyl)pyrrolidine-2,5-dione is O=C1C[C@H]([NH+]2CCN(S(=O)(=O)c3ccccc3)CC2)C(=O)N1c1cccc(Cl)c1.
What is the InChIKey of (3S)-3-[4-(benzenesulfonyl)piperazin-1-ium-1-yl]-1-(3-chlorophenyl)pyrrolidine-2,5-dione?
The InChIKey is RKVSOILKCNMCED-SFHVURJKSA-O. The full InChI is InChI=1S/C20H20ClN3O4S/c21-15-5-4-6-16(13-15)24-19(25)14-18(20(24)26)22-9-11-23(12-10-22)29(27,28)17-7-2-1-3-8-17/h1-8,13,18H,9-12,14H2/p+1/t18-/m0/s1.
What are the key properties of (3S)-3-[4-(benzenesulfonyl)piperazin-1-ium-1-yl]-1-(3-chlorophenyl)pyrrolidine-2,5-dione?
(3S)-3-[4-(benzenesulfonyl)piperazin-1-ium-1-yl]-1-(3-chlorophenyl)pyrrolidine-2,5-dione has a molecular weight of 434.93 g/mol, XLogP of 0.56, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[4-(benzenesulfonyl)piperazin-1-ium-1-yl]-1-(3-chlorophenyl)pyrrolidine-2,5-dione is sourced from PubChem (CID 6991523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).