2-[3-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]-3-oxopropyl]isoindole-1,3-dione

C23H25N3O5S — CID 2550597

IUPAC2-[3-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]-3-oxopropyl]isoindole-1,3-dione
SMILESCc1ccc(S(=O)(=O)N2CCN(C(=O)CCN3C(=O)c4ccccc4C3=O)CC2)cc1C
InChIInChI=1S/C23H25N3O5S/c1-16-7-8-18(15-17(16)2)32(30,31)25-13-11-24(12-14-25)21(27)9-10-26-22(28)19-5-3-4-6-20(19)23(26)29/h3-8,15H,9-14H2,1-2H3
InChIKeyFEOZCMSQTUISDX-UHFFFAOYSA-N
MW455.54 g/mol
LogP1.82
Rot. Bonds5

About 2-[3-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]-3-oxopropyl]isoindole-1,3-dione

2-[3-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]-3-oxopropyl]isoindole-1,3-dione (PubChem CID 2550597) has the molecular formula C23H25N3O5S and a molecular weight of 455.54 g/mol. Its IUPAC name is 2-[3-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]-3-oxopropyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[3-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]-3-oxopropyl]isoindole-1,3-dione
PubChem CID2550597
Molecular FormulaC23H25N3O5S
Molecular Weight455.54 g/mol
Exact Mass455.15
IUPAC Name2-[3-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]-3-oxopropyl]isoindole-1,3-dione
SMILESCc1ccc(S(=O)(=O)N2CCN(C(=O)CCN3C(=O)c4ccccc4C3=O)CC2)cc1C
InChIInChI=1S/C23H25N3O5S/c1-16-7-8-18(15-17(16)2)32(30,31)25-13-11-24(12-14-25)21(27)9-10-26-22(28)19-5-3-4-6-20(19)23(26)29/h3-8,15H,9-14H2,1-2H3
InChIKeyFEOZCMSQTUISDX-UHFFFAOYSA-N
XLogP1.82
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 ≤ 51.82
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-[3-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]-3-oxopropyl]isoindole-1,3-dione?
The IUPAC name of 2-[3-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]-3-oxopropyl]isoindole-1,3-dione (CID 2550597) is 2-[3-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]-3-oxopropyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[3-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]-3-oxopropyl]isoindole-1,3-dione?
The canonical SMILES for 2-[3-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]-3-oxopropyl]isoindole-1,3-dione is Cc1ccc(S(=O)(=O)N2CCN(C(=O)CCN3C(=O)c4ccccc4C3=O)CC2)cc1C.
What is the InChIKey of 2-[3-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]-3-oxopropyl]isoindole-1,3-dione?
The InChIKey is FEOZCMSQTUISDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N3O5S/c1-16-7-8-18(15-17(16)2)32(30,31)25-13-11-24(12-14-25)21(27)9-10-26-22(28)19-5-3-4-6-20(19)23(26)29/h3-8,15H,9-14H2,1-2H3.
What are the key properties of 2-[3-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]-3-oxopropyl]isoindole-1,3-dione?
2-[3-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]-3-oxopropyl]isoindole-1,3-dione has a molecular weight of 455.54 g/mol, XLogP of 1.82, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]-3-oxopropyl]isoindole-1,3-dione is sourced from PubChem (CID 2550597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).