2-[2-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione

C22H27N3O5S — CID 25162427

IUPAC2-[2-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
SMILESCc1ccc(C)c(S(=O)(=O)N2CCN(C(=O)CN3C(=O)C4CC=CCC4C3=O)CC2)c1
InChIInChI=1S/C22H27N3O5S/c1-15-7-8-16(2)19(13-15)31(29,30)24-11-9-23(10-12-24)20(26)14-25-21(27)17-5-3-4-6-18(17)22(25)28/h3-4,7-8,13,17-18H,5-6,9-12,14H2,1-2H3
InChIKeyQGARGLXBBJAAID-UHFFFAOYSA-N
MW445.54 g/mol
LogP1.09
Rot. Bonds4

About 2-[2-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione

2-[2-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione (PubChem CID 25162427) has the molecular formula C22H27N3O5S and a molecular weight of 445.54 g/mol. Its IUPAC name is 2-[2-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione.

Molecular Properties

Compound Name2-[2-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
PubChem CID25162427
Molecular FormulaC22H27N3O5S
Molecular Weight445.54 g/mol
Exact Mass445.17
IUPAC Name2-[2-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
SMILESCc1ccc(C)c(S(=O)(=O)N2CCN(C(=O)CN3C(=O)C4CC=CCC4C3=O)CC2)c1
InChIInChI=1S/C22H27N3O5S/c1-15-7-8-16(2)19(13-15)31(29,30)24-11-9-23(10-12-24)20(26)14-25-21(27)17-5-3-4-6-18(17)22(25)28/h3-4,7-8,13,17-18H,5-6,9-12,14H2,1-2H3
InChIKeyQGARGLXBBJAAID-UHFFFAOYSA-N
XLogP1.09
TPSA95.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.54
LogP ≤ 51.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[2-[4-(Benzenesulfonyl)piperazin-1-yl]-2-oxoethyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 4845766
1-[(4-Methylphenyl)sulfonyl]-5-[(4-methyl-1-piperazinyl)carbonyl]-2-pyrrolidinone
CID 2956144
1-[(4-Methylphenyl)sulfonyl]-5-(piperidin-1-ylcarbonyl)pyrrolidin-2-one
CID 2956252
3-[4-(3,4-Dimethylphenyl)sulfonylpiperazin-1-yl]-1-(2-phenylethyl)pyrrolidine-2,5-dione
CID 3968690
4-(2,5-Dimethylphenyl)sulfonyl-1-(2-phenylethyl)piperazine-2,6-dione
CID 4080996
Pyrrolidin-1-yl-[1-(2,3,5,6-tetramethylphenyl)sulfonylpiperidin-4-yl]methanone
CID 4806787
4-[4-(Benzenesulfonyl)piperazine-1-carbonyl]-1-[(4-methylphenyl)methyl]pyrrolidin-2-one
CID 25161839
2-[(2S)-1-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-1-oxopropan-2-yl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 16292266
[4-(2,5-Dimethylphenyl)sulfonylpiperazin-1-yl]-(2-methylcyclopropyl)methanone
CID 16583532
4-[4-(2,5-Dimethylphenyl)sulfonylpiperazine-1-carbonyl]-1-[(4-methylphenyl)methyl]pyrrolidin-2-one
CID 24980879
3-[4-(5-Fluoro-2-methylbenzenesulfonyl)piperazin-1-YL]-1-(3-methylbutyl)pyrrolidin-2-one
CID 91925894
1-[4-Fluoro-1-(3-methylbenzenesulfonyl)pyrrolidine-2-carbonyl]piperidine
CID 110875995

Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The IUPAC name of 2-[2-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione (CID 25162427) is 2-[2-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione.
What is the SMILES notation for 2-[2-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The canonical SMILES for 2-[2-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione is Cc1ccc(C)c(S(=O)(=O)N2CCN(C(=O)CN3C(=O)C4CC=CCC4C3=O)CC2)c1.
What is the InChIKey of 2-[2-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The InChIKey is QGARGLXBBJAAID-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3O5S/c1-15-7-8-16(2)19(13-15)31(29,30)24-11-9-23(10-12-24)20(26)14-25-21(27)17-5-3-4-6-18(17)22(25)28/h3-4,7-8,13,17-18H,5-6,9-12,14H2,1-2H3.
What are the key properties of 2-[2-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
2-[2-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione has a molecular weight of 445.54 g/mol, XLogP of 1.09, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione is sourced from PubChem (CID 25162427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).