4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]-N-[4-(4-oxopiperidin-1-yl)phenyl]benzenesulfonamide

C21H21N3O5S2 — CID 22220503

IUPAC4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]-N-[4-(4-oxopiperidin-1-yl)phenyl]benzenesulfonamide
SMILESO=C1CCN(c2ccc(NS(=O)(=O)c3ccc(CC4SC(=O)NC4=O)cc3)cc2)CC1
InChIInChI=1S/C21H21N3O5S2/c25-17-9-11-24(12-10-17)16-5-3-15(4-6-16)23-31(28,29)18-7-1-14(2-8-18)13-19-20(26)22-21(27)30-19/h1-8,19,23H,9-13H2,(H,22,26,27)
InChIKeyGGRGDEXPPNAAGR-UHFFFAOYSA-N
MW459.55 g/mol
LogP2.55
Rot. Bonds6

About 4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]-N-[4-(4-oxopiperidin-1-yl)phenyl]benzenesulfonamide

4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]-N-[4-(4-oxopiperidin-1-yl)phenyl]benzenesulfonamide (PubChem CID 22220503) has the molecular formula C21H21N3O5S2 and a molecular weight of 459.55 g/mol. Its IUPAC name is 4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]-N-[4-(4-oxopiperidin-1-yl)phenyl]benzenesulfonamide.

Molecular Properties

Compound Name4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]-N-[4-(4-oxopiperidin-1-yl)phenyl]benzenesulfonamide
PubChem CID22220503
Molecular FormulaC21H21N3O5S2
Molecular Weight459.55 g/mol
Exact Mass459.09
IUPAC Name4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]-N-[4-(4-oxopiperidin-1-yl)phenyl]benzenesulfonamide
SMILESO=C1CCN(c2ccc(NS(=O)(=O)c3ccc(CC4SC(=O)NC4=O)cc3)cc2)CC1
InChIInChI=1S/C21H21N3O5S2/c25-17-9-11-24(12-10-17)16-5-3-15(4-6-16)23-31(28,29)18-7-1-14(2-8-18)13-19-20(26)22-21(27)30-19/h1-8,19,23H,9-13H2,(H,22,26,27)
InChIKeyGGRGDEXPPNAAGR-UHFFFAOYSA-N
XLogP2.55
TPSA112.65 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.55
LogP ≤ 52.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]-N-[4-(4-oxopiperidin-1-yl)phenyl]benzenesulfonamide?
The IUPAC name of 4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]-N-[4-(4-oxopiperidin-1-yl)phenyl]benzenesulfonamide (CID 22220503) is 4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]-N-[4-(4-oxopiperidin-1-yl)phenyl]benzenesulfonamide.
What is the SMILES notation for 4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]-N-[4-(4-oxopiperidin-1-yl)phenyl]benzenesulfonamide?
The canonical SMILES for 4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]-N-[4-(4-oxopiperidin-1-yl)phenyl]benzenesulfonamide is O=C1CCN(c2ccc(NS(=O)(=O)c3ccc(CC4SC(=O)NC4=O)cc3)cc2)CC1.
What is the InChIKey of 4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]-N-[4-(4-oxopiperidin-1-yl)phenyl]benzenesulfonamide?
The InChIKey is GGRGDEXPPNAAGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O5S2/c25-17-9-11-24(12-10-17)16-5-3-15(4-6-16)23-31(28,29)18-7-1-14(2-8-18)13-19-20(26)22-21(27)30-19/h1-8,19,23H,9-13H2,(H,22,26,27).
What are the key properties of 4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]-N-[4-(4-oxopiperidin-1-yl)phenyl]benzenesulfonamide?
4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]-N-[4-(4-oxopiperidin-1-yl)phenyl]benzenesulfonamide has a molecular weight of 459.55 g/mol, XLogP of 2.55, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]-N-[4-(4-oxopiperidin-1-yl)phenyl]benzenesulfonamide is sourced from PubChem (CID 22220503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).