3-[2-(4-ethylsulfonylanilino)ethylamino]-1-(4-propoxyphenyl)pyrrolidine-2,5-dione

C23H29N3O5S — CID 2980876

IUPAC3-[2-(4-ethylsulfonylanilino)ethylamino]-1-(4-propoxyphenyl)pyrrolidine-2,5-dione
SMILESCCCOc1ccc(N2C(=O)CC(NCCNc3ccc(S(=O)(=O)CC)cc3)C2=O)cc1
InChIInChI=1S/C23H29N3O5S/c1-3-15-31-19-9-7-18(8-10-19)26-22(27)16-21(23(26)28)25-14-13-24-17-5-11-20(12-6-17)32(29,30)4-2/h5-12,21,24-25H,3-4,13-16H2,1-2H3
InChIKeyVDCZKNKYGSOCFS-UHFFFAOYSA-N
MW459.57 g/mol
LogP2.60
Rot. Bonds11

About 3-[2-(4-ethylsulfonylanilino)ethylamino]-1-(4-propoxyphenyl)pyrrolidine-2,5-dione

3-[2-(4-ethylsulfonylanilino)ethylamino]-1-(4-propoxyphenyl)pyrrolidine-2,5-dione (PubChem CID 2980876) has the molecular formula C23H29N3O5S and a molecular weight of 459.57 g/mol. Its IUPAC name is 3-[2-(4-ethylsulfonylanilino)ethylamino]-1-(4-propoxyphenyl)pyrrolidine-2,5-dione.

Molecular Properties

Compound Name3-[2-(4-ethylsulfonylanilino)ethylamino]-1-(4-propoxyphenyl)pyrrolidine-2,5-dione
PubChem CID2980876
Molecular FormulaC23H29N3O5S
Molecular Weight459.57 g/mol
Exact Mass459.18
IUPAC Name3-[2-(4-ethylsulfonylanilino)ethylamino]-1-(4-propoxyphenyl)pyrrolidine-2,5-dione
SMILESCCCOc1ccc(N2C(=O)CC(NCCNc3ccc(S(=O)(=O)CC)cc3)C2=O)cc1
InChIInChI=1S/C23H29N3O5S/c1-3-15-31-19-9-7-18(8-10-19)26-22(27)16-21(23(26)28)25-14-13-24-17-5-11-20(12-6-17)32(29,30)4-2/h5-12,21,24-25H,3-4,13-16H2,1-2H3
InChIKeyVDCZKNKYGSOCFS-UHFFFAOYSA-N
XLogP2.60
TPSA104.81 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.57
LogP ≤ 52.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(4-ethylsulfonylanilino)ethylamino]-1-(4-propoxyphenyl)pyrrolidine-2,5-dione?
The IUPAC name of 3-[2-(4-ethylsulfonylanilino)ethylamino]-1-(4-propoxyphenyl)pyrrolidine-2,5-dione (CID 2980876) is 3-[2-(4-ethylsulfonylanilino)ethylamino]-1-(4-propoxyphenyl)pyrrolidine-2,5-dione.
What is the SMILES notation for 3-[2-(4-ethylsulfonylanilino)ethylamino]-1-(4-propoxyphenyl)pyrrolidine-2,5-dione?
The canonical SMILES for 3-[2-(4-ethylsulfonylanilino)ethylamino]-1-(4-propoxyphenyl)pyrrolidine-2,5-dione is CCCOc1ccc(N2C(=O)CC(NCCNc3ccc(S(=O)(=O)CC)cc3)C2=O)cc1.
What is the InChIKey of 3-[2-(4-ethylsulfonylanilino)ethylamino]-1-(4-propoxyphenyl)pyrrolidine-2,5-dione?
The InChIKey is VDCZKNKYGSOCFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N3O5S/c1-3-15-31-19-9-7-18(8-10-19)26-22(27)16-21(23(26)28)25-14-13-24-17-5-11-20(12-6-17)32(29,30)4-2/h5-12,21,24-25H,3-4,13-16H2,1-2H3.
What are the key properties of 3-[2-(4-ethylsulfonylanilino)ethylamino]-1-(4-propoxyphenyl)pyrrolidine-2,5-dione?
3-[2-(4-ethylsulfonylanilino)ethylamino]-1-(4-propoxyphenyl)pyrrolidine-2,5-dione has a molecular weight of 459.57 g/mol, XLogP of 2.60, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(4-ethylsulfonylanilino)ethylamino]-1-(4-propoxyphenyl)pyrrolidine-2,5-dione is sourced from PubChem (CID 2980876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).