(3S)-1-(4-methylphenyl)-3-(4-naphthalen-2-ylsulfonylpiperazin-1-ium-1-yl)pyrrolidine-2,5-dione

C25H26N3O4S+ — CID 2091778

IUPAC(3S)-1-(4-methylphenyl)-3-(4-naphthalen-2-ylsulfonylpiperazin-1-ium-1-yl)pyrrolidine-2,5-dione
SMILESCc1ccc(N2C(=O)C[C@H]([NH+]3CCN(S(=O)(=O)c4ccc5ccccc5c4)CC3)C2=O)cc1
InChIInChI=1S/C25H25N3O4S/c1-18-6-9-21(10-7-18)28-24(29)17-23(25(28)30)26-12-14-27(15-13-26)33(31,32)22-11-8-19-4-2-3-5-20(19)16-22/h2-11,16,23H,12-15,17H2,1H3/p+1/t23-/m0/s1
InChIKeyMBGOMLOMCBJMBK-QHCPKHFHSA-O
MW464.57 g/mol
LogP1.37
Rot. Bonds4

About (3S)-1-(4-methylphenyl)-3-(4-naphthalen-2-ylsulfonylpiperazin-1-ium-1-yl)pyrrolidine-2,5-dione

(3S)-1-(4-methylphenyl)-3-(4-naphthalen-2-ylsulfonylpiperazin-1-ium-1-yl)pyrrolidine-2,5-dione (PubChem CID 2091778) has the molecular formula C25H26N3O4S+ and a molecular weight of 464.57 g/mol. Its IUPAC name is (3S)-1-(4-methylphenyl)-3-(4-naphthalen-2-ylsulfonylpiperazin-1-ium-1-yl)pyrrolidine-2,5-dione.

Molecular Properties

Compound Name(3S)-1-(4-methylphenyl)-3-(4-naphthalen-2-ylsulfonylpiperazin-1-ium-1-yl)pyrrolidine-2,5-dione
PubChem CID2091778
Molecular FormulaC25H26N3O4S+
Molecular Weight464.57 g/mol
Exact Mass464.16
IUPAC Name(3S)-1-(4-methylphenyl)-3-(4-naphthalen-2-ylsulfonylpiperazin-1-ium-1-yl)pyrrolidine-2,5-dione
SMILESCc1ccc(N2C(=O)C[C@H]([NH+]3CCN(S(=O)(=O)c4ccc5ccccc5c4)CC3)C2=O)cc1
InChIInChI=1S/C25H25N3O4S/c1-18-6-9-21(10-7-18)28-24(29)17-23(25(28)30)26-12-14-27(15-13-26)33(31,32)22-11-8-19-4-2-3-5-20(19)16-22/h2-11,16,23H,12-15,17H2,1H3/p+1/t23-/m0/s1
InChIKeyMBGOMLOMCBJMBK-QHCPKHFHSA-O
XLogP1.37
TPSA79.20 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.57
LogP ≤ 51.37
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-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-ium-1-yl]-1-naphthalen-2-ylpyrrolidine-2,5-dione
CID 2492375
(3S)-3-[4-(benzenesulfonyl)piperazin-1-ium-1-yl]-1-phenylpyrrolidine-2,5-dione
CID 6973950
(3S)-3-[4-(2-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]-1-(4-methoxyphenyl)pyrrolidine-2,5-dione
CID 2116340
(3S)-3-[4-(4-chlorophenyl)sulfonylpiperazin-1-ium-1-yl]-1-(4-fluorophenyl)pyrrolidine-2,5-dione
CID 2122868
(3S)-3-[4-(benzenesulfonyl)piperazin-1-ium-1-yl]-1-(3-chlorophenyl)pyrrolidine-2,5-dione
CID 6991523
1-(4-chlorophenyl)-3-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)pyrrolidine-2,5-dione
CID 5236758
(3R)-1-(4-methoxyphenyl)-3-(4-phenylpiperazin-1-ium-1-yl)pyrrolidine-2,5-dione
CID 6966583
3-(4-methylpiperidin-1-ium-1-yl)-1-(4-morpholin-4-ylsulfonylphenyl)pyrrolidine-2,5-dione
CID 4229549
(3S)-1-(4-acetylphenyl)-3-[4-(2,4,6-trimethylphenyl)sulfonylpiperazin-1-ium-1-yl]pyrrolidine-2,5-dione
CID 2484111
(3S)-3-[4-[4-[(2R)-butan-2-yl]phenyl]sulfonylpiperazin-1-ium-1-yl]-1-(4-fluorophenyl)pyrrolidine-2,5-dione
CID 2125385

Frequently Asked Questions

What is the IUPAC name of (3S)-1-(4-methylphenyl)-3-(4-naphthalen-2-ylsulfonylpiperazin-1-ium-1-yl)pyrrolidine-2,5-dione?
The IUPAC name of (3S)-1-(4-methylphenyl)-3-(4-naphthalen-2-ylsulfonylpiperazin-1-ium-1-yl)pyrrolidine-2,5-dione (CID 2091778) is (3S)-1-(4-methylphenyl)-3-(4-naphthalen-2-ylsulfonylpiperazin-1-ium-1-yl)pyrrolidine-2,5-dione.
What is the SMILES notation for (3S)-1-(4-methylphenyl)-3-(4-naphthalen-2-ylsulfonylpiperazin-1-ium-1-yl)pyrrolidine-2,5-dione?
The canonical SMILES for (3S)-1-(4-methylphenyl)-3-(4-naphthalen-2-ylsulfonylpiperazin-1-ium-1-yl)pyrrolidine-2,5-dione is Cc1ccc(N2C(=O)C[C@H]([NH+]3CCN(S(=O)(=O)c4ccc5ccccc5c4)CC3)C2=O)cc1.
What is the InChIKey of (3S)-1-(4-methylphenyl)-3-(4-naphthalen-2-ylsulfonylpiperazin-1-ium-1-yl)pyrrolidine-2,5-dione?
The InChIKey is MBGOMLOMCBJMBK-QHCPKHFHSA-O. The full InChI is InChI=1S/C25H25N3O4S/c1-18-6-9-21(10-7-18)28-24(29)17-23(25(28)30)26-12-14-27(15-13-26)33(31,32)22-11-8-19-4-2-3-5-20(19)16-22/h2-11,16,23H,12-15,17H2,1H3/p+1/t23-/m0/s1.
What are the key properties of (3S)-1-(4-methylphenyl)-3-(4-naphthalen-2-ylsulfonylpiperazin-1-ium-1-yl)pyrrolidine-2,5-dione?
(3S)-1-(4-methylphenyl)-3-(4-naphthalen-2-ylsulfonylpiperazin-1-ium-1-yl)pyrrolidine-2,5-dione has a molecular weight of 464.57 g/mol, XLogP of 1.37, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-(4-methylphenyl)-3-(4-naphthalen-2-ylsulfonylpiperazin-1-ium-1-yl)pyrrolidine-2,5-dione is sourced from PubChem (CID 2091778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).