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

C20H22N3O4S+ — CID 6973950

IUPAC(3S)-3-[4-(benzenesulfonyl)piperazin-1-ium-1-yl]-1-phenylpyrrolidine-2,5-dione
SMILESO=C1C[C@H]([NH+]2CCN(S(=O)(=O)c3ccccc3)CC2)C(=O)N1c1ccccc1
InChIInChI=1S/C20H21N3O4S/c24-19-15-18(20(25)23(19)16-7-3-1-4-8-16)21-11-13-22(14-12-21)28(26,27)17-9-5-2-6-10-17/h1-10,18H,11-15H2/p+1/t18-/m0/s1
InChIKeySABICFKQWDLUMQ-SFHVURJKSA-O
MW400.48 g/mol
LogP-0.09
Rot. Bonds4

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

(3S)-3-[4-(benzenesulfonyl)piperazin-1-ium-1-yl]-1-phenylpyrrolidine-2,5-dione (PubChem CID 6973950) has the molecular formula C20H22N3O4S+ and a molecular weight of 400.48 g/mol. Its IUPAC name is (3S)-3-[4-(benzenesulfonyl)piperazin-1-ium-1-yl]-1-phenylpyrrolidine-2,5-dione.

Molecular Properties

Compound Name(3S)-3-[4-(benzenesulfonyl)piperazin-1-ium-1-yl]-1-phenylpyrrolidine-2,5-dione
PubChem CID6973950
Molecular FormulaC20H22N3O4S+
Molecular Weight400.48 g/mol
Exact Mass400.13
IUPAC Name(3S)-3-[4-(benzenesulfonyl)piperazin-1-ium-1-yl]-1-phenylpyrrolidine-2,5-dione
SMILESO=C1C[C@H]([NH+]2CCN(S(=O)(=O)c3ccccc3)CC2)C(=O)N1c1ccccc1
InChIInChI=1S/C20H21N3O4S/c24-19-15-18(20(25)23(19)16-7-3-1-4-8-16)21-11-13-22(14-12-21)28(26,27)17-9-5-2-6-10-17/h1-10,18H,11-15H2/p+1/t18-/m0/s1
InChIKeySABICFKQWDLUMQ-SFHVURJKSA-O
XLogP-0.09
TPSA79.20 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.48
LogP ≤ 5-0.09
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-(3-chlorophenyl)pyrrolidine-2,5-dione
CID 6991523
(3S)-3-[4-(4-chlorophenyl)sulfonylpiperazin-1-ium-1-yl]-1-(4-fluorophenyl)pyrrolidine-2,5-dione
CID 2122868
(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)-1-(4-methylphenyl)-3-(4-naphthalen-2-ylsulfonylpiperazin-1-ium-1-yl)pyrrolidine-2,5-dione
CID 2091778
3-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]-1-phenylpyrrolidine-2,5-dione
CID 4753361
(3S)-3-[4-(2-fluorophenyl)piperazin-1-ium-1-yl]-1-phenylpyrrolidine-2,5-dione
CID 6965105
3-(4-methylpiperidin-1-ium-1-yl)-1-(4-morpholin-4-ylsulfonylphenyl)pyrrolidine-2,5-dione
CID 4229549
(3R)-3-(4-methylpiperidin-1-ium-1-yl)-1-phenylpyrrolidine-2,5-dione
CID 6922087
(3S)-3-[4-[4-[(2R)-butan-2-yl]phenyl]sulfonylpiperazin-1-ium-1-yl]-1-(4-fluorophenyl)pyrrolidine-2,5-dione
CID 2125385
(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
(3S)-3-[4-(2-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]-1-(4-methoxyphenyl)pyrrolidine-2,5-dione
CID 2116340

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[4-(benzenesulfonyl)piperazin-1-ium-1-yl]-1-phenylpyrrolidine-2,5-dione?
The IUPAC name of (3S)-3-[4-(benzenesulfonyl)piperazin-1-ium-1-yl]-1-phenylpyrrolidine-2,5-dione (CID 6973950) is (3S)-3-[4-(benzenesulfonyl)piperazin-1-ium-1-yl]-1-phenylpyrrolidine-2,5-dione.
What is the SMILES notation for (3S)-3-[4-(benzenesulfonyl)piperazin-1-ium-1-yl]-1-phenylpyrrolidine-2,5-dione?
The canonical SMILES for (3S)-3-[4-(benzenesulfonyl)piperazin-1-ium-1-yl]-1-phenylpyrrolidine-2,5-dione is O=C1C[C@H]([NH+]2CCN(S(=O)(=O)c3ccccc3)CC2)C(=O)N1c1ccccc1.
What is the InChIKey of (3S)-3-[4-(benzenesulfonyl)piperazin-1-ium-1-yl]-1-phenylpyrrolidine-2,5-dione?
The InChIKey is SABICFKQWDLUMQ-SFHVURJKSA-O. The full InChI is InChI=1S/C20H21N3O4S/c24-19-15-18(20(25)23(19)16-7-3-1-4-8-16)21-11-13-22(14-12-21)28(26,27)17-9-5-2-6-10-17/h1-10,18H,11-15H2/p+1/t18-/m0/s1.
What are the key properties of (3S)-3-[4-(benzenesulfonyl)piperazin-1-ium-1-yl]-1-phenylpyrrolidine-2,5-dione?
(3S)-3-[4-(benzenesulfonyl)piperazin-1-ium-1-yl]-1-phenylpyrrolidine-2,5-dione has a molecular weight of 400.48 g/mol, XLogP of -0.09, 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-phenylpyrrolidine-2,5-dione is sourced from PubChem (CID 6973950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).