2-[2-[4-(benzenesulfonyl)piperazin-1-yl]-2-oxoethyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione

C20H23N3O5S — CID 4845766

IUPAC2-[2-[4-(benzenesulfonyl)piperazin-1-yl]-2-oxoethyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
SMILESO=C(CN1C(=O)C2CC=CCC2C1=O)N1CCN(S(=O)(=O)c2ccccc2)CC1
InChIInChI=1S/C20H23N3O5S/c24-18(14-23-19(25)16-8-4-5-9-17(16)20(23)26)21-10-12-22(13-11-21)29(27,28)15-6-2-1-3-7-15/h1-7,16-17H,8-14H2
InChIKeyACVHQFKURRSPHB-UHFFFAOYSA-N
MW417.49 g/mol
LogP0.47
Rot. Bonds4

About 2-[2-[4-(benzenesulfonyl)piperazin-1-yl]-2-oxoethyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione

2-[2-[4-(benzenesulfonyl)piperazin-1-yl]-2-oxoethyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione (PubChem CID 4845766) has the molecular formula C20H23N3O5S and a molecular weight of 417.49 g/mol. Its IUPAC name is 2-[2-[4-(benzenesulfonyl)piperazin-1-yl]-2-oxoethyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione.

Molecular Properties

Compound Name2-[2-[4-(benzenesulfonyl)piperazin-1-yl]-2-oxoethyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
PubChem CID4845766
Molecular FormulaC20H23N3O5S
Molecular Weight417.49 g/mol
Exact Mass417.14
IUPAC Name2-[2-[4-(benzenesulfonyl)piperazin-1-yl]-2-oxoethyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
SMILESO=C(CN1C(=O)C2CC=CCC2C1=O)N1CCN(S(=O)(=O)c2ccccc2)CC1
InChIInChI=1S/C20H23N3O5S/c24-18(14-23-19(25)16-8-4-5-9-17(16)20(23)26)21-10-12-22(13-11-21)29(27,28)15-6-2-1-3-7-15/h1-7,16-17H,8-14H2
InChIKeyACVHQFKURRSPHB-UHFFFAOYSA-N
XLogP0.47
TPSA95.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.49
LogP ≤ 50.47
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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Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-(benzenesulfonyl)piperazin-1-yl]-2-oxoethyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The IUPAC name of 2-[2-[4-(benzenesulfonyl)piperazin-1-yl]-2-oxoethyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione (CID 4845766) is 2-[2-[4-(benzenesulfonyl)piperazin-1-yl]-2-oxoethyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione.
What is the SMILES notation for 2-[2-[4-(benzenesulfonyl)piperazin-1-yl]-2-oxoethyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The canonical SMILES for 2-[2-[4-(benzenesulfonyl)piperazin-1-yl]-2-oxoethyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione is O=C(CN1C(=O)C2CC=CCC2C1=O)N1CCN(S(=O)(=O)c2ccccc2)CC1.
What is the InChIKey of 2-[2-[4-(benzenesulfonyl)piperazin-1-yl]-2-oxoethyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The InChIKey is ACVHQFKURRSPHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N3O5S/c24-18(14-23-19(25)16-8-4-5-9-17(16)20(23)26)21-10-12-22(13-11-21)29(27,28)15-6-2-1-3-7-15/h1-7,16-17H,8-14H2.
What are the key properties of 2-[2-[4-(benzenesulfonyl)piperazin-1-yl]-2-oxoethyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
2-[2-[4-(benzenesulfonyl)piperazin-1-yl]-2-oxoethyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione has a molecular weight of 417.49 g/mol, XLogP of 0.47, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[4-(benzenesulfonyl)piperazin-1-yl]-2-oxoethyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione is sourced from PubChem (CID 4845766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).