2-[2-oxo-2-[4-(4-propan-2-ylphenyl)sulfonylpiperazin-1-yl]ethyl]isoindole-1,3-dione

C23H25N3O5S — CID 4846830

IUPAC2-[2-oxo-2-[4-(4-propan-2-ylphenyl)sulfonylpiperazin-1-yl]ethyl]isoindole-1,3-dione
SMILESCC(C)c1ccc(S(=O)(=O)N2CCN(C(=O)CN3C(=O)c4ccccc4C3=O)CC2)cc1
InChIInChI=1S/C23H25N3O5S/c1-16(2)17-7-9-18(10-8-17)32(30,31)25-13-11-24(12-14-25)21(27)15-26-22(28)19-5-3-4-6-20(19)23(26)29/h3-10,16H,11-15H2,1-2H3
InChIKeyOAZQHQZXWIFESK-UHFFFAOYSA-N
MW455.54 g/mol
LogP1.94
Rot. Bonds5

About 2-[2-oxo-2-[4-(4-propan-2-ylphenyl)sulfonylpiperazin-1-yl]ethyl]isoindole-1,3-dione

2-[2-oxo-2-[4-(4-propan-2-ylphenyl)sulfonylpiperazin-1-yl]ethyl]isoindole-1,3-dione (PubChem CID 4846830) has the molecular formula C23H25N3O5S and a molecular weight of 455.54 g/mol. Its IUPAC name is 2-[2-oxo-2-[4-(4-propan-2-ylphenyl)sulfonylpiperazin-1-yl]ethyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[2-oxo-2-[4-(4-propan-2-ylphenyl)sulfonylpiperazin-1-yl]ethyl]isoindole-1,3-dione
PubChem CID4846830
Molecular FormulaC23H25N3O5S
Molecular Weight455.54 g/mol
Exact Mass455.15
IUPAC Name2-[2-oxo-2-[4-(4-propan-2-ylphenyl)sulfonylpiperazin-1-yl]ethyl]isoindole-1,3-dione
SMILESCC(C)c1ccc(S(=O)(=O)N2CCN(C(=O)CN3C(=O)c4ccccc4C3=O)CC2)cc1
InChIInChI=1S/C23H25N3O5S/c1-16(2)17-7-9-18(10-8-17)32(30,31)25-13-11-24(12-14-25)21(27)15-26-22(28)19-5-3-4-6-20(19)23(26)29/h3-10,16H,11-15H2,1-2H3
InChIKeyOAZQHQZXWIFESK-UHFFFAOYSA-N
XLogP1.94
TPSA95.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.54
LogP ≤ 51.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2-oxo-2-[4-(4-propan-2-ylphenyl)sulfonylpiperazin-1-yl]ethyl]isoindole-1,3-dione?
The IUPAC name of 2-[2-oxo-2-[4-(4-propan-2-ylphenyl)sulfonylpiperazin-1-yl]ethyl]isoindole-1,3-dione (CID 4846830) is 2-[2-oxo-2-[4-(4-propan-2-ylphenyl)sulfonylpiperazin-1-yl]ethyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[2-oxo-2-[4-(4-propan-2-ylphenyl)sulfonylpiperazin-1-yl]ethyl]isoindole-1,3-dione?
The canonical SMILES for 2-[2-oxo-2-[4-(4-propan-2-ylphenyl)sulfonylpiperazin-1-yl]ethyl]isoindole-1,3-dione is CC(C)c1ccc(S(=O)(=O)N2CCN(C(=O)CN3C(=O)c4ccccc4C3=O)CC2)cc1.
What is the InChIKey of 2-[2-oxo-2-[4-(4-propan-2-ylphenyl)sulfonylpiperazin-1-yl]ethyl]isoindole-1,3-dione?
The InChIKey is OAZQHQZXWIFESK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N3O5S/c1-16(2)17-7-9-18(10-8-17)32(30,31)25-13-11-24(12-14-25)21(27)15-26-22(28)19-5-3-4-6-20(19)23(26)29/h3-10,16H,11-15H2,1-2H3.
What are the key properties of 2-[2-oxo-2-[4-(4-propan-2-ylphenyl)sulfonylpiperazin-1-yl]ethyl]isoindole-1,3-dione?
2-[2-oxo-2-[4-(4-propan-2-ylphenyl)sulfonylpiperazin-1-yl]ethyl]isoindole-1,3-dione has a molecular weight of 455.54 g/mol, XLogP of 1.94, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-oxo-2-[4-(4-propan-2-ylphenyl)sulfonylpiperazin-1-yl]ethyl]isoindole-1,3-dione is sourced from PubChem (CID 4846830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).