3-[[1-(benzenesulfonyl)piperidin-4-yl]amino]-1-(4-ethoxyphenyl)pyrrolidine-2,5-dione

C23H27N3O5S — CID 5302056

IUPAC3-[[1-(benzenesulfonyl)piperidin-4-yl]amino]-1-(4-ethoxyphenyl)pyrrolidine-2,5-dione
SMILESCCOc1ccc(N2C(=O)CC(NC3CCN(S(=O)(=O)c4ccccc4)CC3)C2=O)cc1
InChIInChI=1S/C23H27N3O5S/c1-2-31-19-10-8-18(9-11-19)26-22(27)16-21(23(26)28)24-17-12-14-25(15-13-17)32(29,30)20-6-4-3-5-7-20/h3-11,17,21,24H,2,12-16H2,1H3
InChIKeyIYWTZLGNVRONNK-UHFFFAOYSA-N
MW457.55 g/mol
LogP2.16
Rot. Bonds7

About 3-[[1-(benzenesulfonyl)piperidin-4-yl]amino]-1-(4-ethoxyphenyl)pyrrolidine-2,5-dione

3-[[1-(benzenesulfonyl)piperidin-4-yl]amino]-1-(4-ethoxyphenyl)pyrrolidine-2,5-dione (PubChem CID 5302056) has the molecular formula C23H27N3O5S and a molecular weight of 457.55 g/mol. Its IUPAC name is 3-[[1-(benzenesulfonyl)piperidin-4-yl]amino]-1-(4-ethoxyphenyl)pyrrolidine-2,5-dione.

Molecular Properties

Compound Name3-[[1-(benzenesulfonyl)piperidin-4-yl]amino]-1-(4-ethoxyphenyl)pyrrolidine-2,5-dione
PubChem CID5302056
Molecular FormulaC23H27N3O5S
Molecular Weight457.55 g/mol
Exact Mass457.17
IUPAC Name3-[[1-(benzenesulfonyl)piperidin-4-yl]amino]-1-(4-ethoxyphenyl)pyrrolidine-2,5-dione
SMILESCCOc1ccc(N2C(=O)CC(NC3CCN(S(=O)(=O)c4ccccc4)CC3)C2=O)cc1
InChIInChI=1S/C23H27N3O5S/c1-2-31-19-10-8-18(9-11-19)26-22(27)16-21(23(26)28)24-17-12-14-25(15-13-17)32(29,30)20-6-4-3-5-7-20/h3-11,17,21,24H,2,12-16H2,1H3
InChIKeyIYWTZLGNVRONNK-UHFFFAOYSA-N
XLogP2.16
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.55
LogP ≤ 52.16
H-Bond Donors ≤ 51
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 3-[[1-(benzenesulfonyl)piperidin-4-yl]amino]-1-(4-ethoxyphenyl)pyrrolidine-2,5-dione?
The IUPAC name of 3-[[1-(benzenesulfonyl)piperidin-4-yl]amino]-1-(4-ethoxyphenyl)pyrrolidine-2,5-dione (CID 5302056) is 3-[[1-(benzenesulfonyl)piperidin-4-yl]amino]-1-(4-ethoxyphenyl)pyrrolidine-2,5-dione.
What is the SMILES notation for 3-[[1-(benzenesulfonyl)piperidin-4-yl]amino]-1-(4-ethoxyphenyl)pyrrolidine-2,5-dione?
The canonical SMILES for 3-[[1-(benzenesulfonyl)piperidin-4-yl]amino]-1-(4-ethoxyphenyl)pyrrolidine-2,5-dione is CCOc1ccc(N2C(=O)CC(NC3CCN(S(=O)(=O)c4ccccc4)CC3)C2=O)cc1.
What is the InChIKey of 3-[[1-(benzenesulfonyl)piperidin-4-yl]amino]-1-(4-ethoxyphenyl)pyrrolidine-2,5-dione?
The InChIKey is IYWTZLGNVRONNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N3O5S/c1-2-31-19-10-8-18(9-11-19)26-22(27)16-21(23(26)28)24-17-12-14-25(15-13-17)32(29,30)20-6-4-3-5-7-20/h3-11,17,21,24H,2,12-16H2,1H3.
What are the key properties of 3-[[1-(benzenesulfonyl)piperidin-4-yl]amino]-1-(4-ethoxyphenyl)pyrrolidine-2,5-dione?
3-[[1-(benzenesulfonyl)piperidin-4-yl]amino]-1-(4-ethoxyphenyl)pyrrolidine-2,5-dione has a molecular weight of 457.55 g/mol, XLogP of 2.16, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-(benzenesulfonyl)piperidin-4-yl]amino]-1-(4-ethoxyphenyl)pyrrolidine-2,5-dione is sourced from PubChem (CID 5302056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).