2-[[4-[2-[4-(2-methylsulfonylphenyl)piperazin-1-yl]ethyl]phenyl]methyl]isoindole-1,3-dione

C28H29N3O4S — CID 85469754

IUPAC2-[[4-[2-[4-(2-methylsulfonylphenyl)piperazin-1-yl]ethyl]phenyl]methyl]isoindole-1,3-dione
SMILESCS(=O)(=O)c1ccccc1N1CCN(CCc2ccc(CN3C(=O)c4ccccc4C3=O)cc2)CC1
InChIInChI=1S/C28H29N3O4S/c1-36(34,35)26-9-5-4-8-25(26)30-18-16-29(17-19-30)15-14-21-10-12-22(13-11-21)20-31-27(32)23-6-2-3-7-24(23)28(31)33/h2-13H,14-20H2,1H3
InChIKeyNQUFQSJEIIVCFR-UHFFFAOYSA-N
MW503.62 g/mol
LogP3.25
Rot. Bonds7

About 2-[[4-[2-[4-(2-methylsulfonylphenyl)piperazin-1-yl]ethyl]phenyl]methyl]isoindole-1,3-dione

2-[[4-[2-[4-(2-methylsulfonylphenyl)piperazin-1-yl]ethyl]phenyl]methyl]isoindole-1,3-dione (PubChem CID 85469754) has the molecular formula C28H29N3O4S and a molecular weight of 503.62 g/mol. Its IUPAC name is 2-[[4-[2-[4-(2-methylsulfonylphenyl)piperazin-1-yl]ethyl]phenyl]methyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[[4-[2-[4-(2-methylsulfonylphenyl)piperazin-1-yl]ethyl]phenyl]methyl]isoindole-1,3-dione
PubChem CID85469754
Molecular FormulaC28H29N3O4S
Molecular Weight503.62 g/mol
Exact Mass503.19
IUPAC Name2-[[4-[2-[4-(2-methylsulfonylphenyl)piperazin-1-yl]ethyl]phenyl]methyl]isoindole-1,3-dione
SMILESCS(=O)(=O)c1ccccc1N1CCN(CCc2ccc(CN3C(=O)c4ccccc4C3=O)cc2)CC1
InChIInChI=1S/C28H29N3O4S/c1-36(34,35)26-9-5-4-8-25(26)30-18-16-29(17-19-30)15-14-21-10-12-22(13-11-21)20-31-27(32)23-6-2-3-7-24(23)28(31)33/h2-13H,14-20H2,1H3
InChIKeyNQUFQSJEIIVCFR-UHFFFAOYSA-N
XLogP3.25
TPSA78.00 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.62
LogP ≤ 53.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-[[4-[2-[4-(2-methylsulfonylphenyl)piperazin-1-yl]ethyl]phenyl]methyl]isoindole-1,3-dione?
The IUPAC name of 2-[[4-[2-[4-(2-methylsulfonylphenyl)piperazin-1-yl]ethyl]phenyl]methyl]isoindole-1,3-dione (CID 85469754) is 2-[[4-[2-[4-(2-methylsulfonylphenyl)piperazin-1-yl]ethyl]phenyl]methyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[[4-[2-[4-(2-methylsulfonylphenyl)piperazin-1-yl]ethyl]phenyl]methyl]isoindole-1,3-dione?
The canonical SMILES for 2-[[4-[2-[4-(2-methylsulfonylphenyl)piperazin-1-yl]ethyl]phenyl]methyl]isoindole-1,3-dione is CS(=O)(=O)c1ccccc1N1CCN(CCc2ccc(CN3C(=O)c4ccccc4C3=O)cc2)CC1.
What is the InChIKey of 2-[[4-[2-[4-(2-methylsulfonylphenyl)piperazin-1-yl]ethyl]phenyl]methyl]isoindole-1,3-dione?
The InChIKey is NQUFQSJEIIVCFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29N3O4S/c1-36(34,35)26-9-5-4-8-25(26)30-18-16-29(17-19-30)15-14-21-10-12-22(13-11-21)20-31-27(32)23-6-2-3-7-24(23)28(31)33/h2-13H,14-20H2,1H3.
What are the key properties of 2-[[4-[2-[4-(2-methylsulfonylphenyl)piperazin-1-yl]ethyl]phenyl]methyl]isoindole-1,3-dione?
2-[[4-[2-[4-(2-methylsulfonylphenyl)piperazin-1-yl]ethyl]phenyl]methyl]isoindole-1,3-dione has a molecular weight of 503.62 g/mol, XLogP of 3.25, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[2-[4-(2-methylsulfonylphenyl)piperazin-1-yl]ethyl]phenyl]methyl]isoindole-1,3-dione is sourced from PubChem (CID 85469754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).