3-(4-chlorophenyl)sulfanyl-1-(pyridin-4-ylmethyl)pyrrolidine-2,5-dione

C16H13ClN2O2S — CID 2825946

IUPAC3-(4-chlorophenyl)sulfanyl-1-(pyridin-4-ylmethyl)pyrrolidine-2,5-dione
SMILESO=C1CC(Sc2ccc(Cl)cc2)C(=O)N1Cc1ccncc1
InChIInChI=1S/C16H13ClN2O2S/c17-12-1-3-13(4-2-12)22-14-9-15(20)19(16(14)21)10-11-5-7-18-8-6-11/h1-8,14H,9-10H2
InChIKeyXZPATAFFGAHXJP-UHFFFAOYSA-N
MW332.81 g/mol
LogP3.15
Rot. Bonds4

About 3-(4-chlorophenyl)sulfanyl-1-(pyridin-4-ylmethyl)pyrrolidine-2,5-dione

3-(4-chlorophenyl)sulfanyl-1-(pyridin-4-ylmethyl)pyrrolidine-2,5-dione (PubChem CID 2825946) has the molecular formula C16H13ClN2O2S and a molecular weight of 332.81 g/mol. Its IUPAC name is 3-(4-chlorophenyl)sulfanyl-1-(pyridin-4-ylmethyl)pyrrolidine-2,5-dione.

Molecular Properties

Compound Name3-(4-chlorophenyl)sulfanyl-1-(pyridin-4-ylmethyl)pyrrolidine-2,5-dione
PubChem CID2825946
Molecular FormulaC16H13ClN2O2S
Molecular Weight332.81 g/mol
Exact Mass332.04
IUPAC Name3-(4-chlorophenyl)sulfanyl-1-(pyridin-4-ylmethyl)pyrrolidine-2,5-dione
SMILESO=C1CC(Sc2ccc(Cl)cc2)C(=O)N1Cc1ccncc1
InChIInChI=1S/C16H13ClN2O2S/c17-12-1-3-13(4-2-12)22-14-9-15(20)19(16(14)21)10-11-5-7-18-8-6-11/h1-8,14H,9-10H2
InChIKeyXZPATAFFGAHXJP-UHFFFAOYSA-N
XLogP3.15
TPSA50.27 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.81
LogP ≤ 53.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-(4-chlorophenyl)sulfanyl-1-(pyridin-4-ylmethyl)pyrrolidine-2,5-dione?
The IUPAC name of 3-(4-chlorophenyl)sulfanyl-1-(pyridin-4-ylmethyl)pyrrolidine-2,5-dione (CID 2825946) is 3-(4-chlorophenyl)sulfanyl-1-(pyridin-4-ylmethyl)pyrrolidine-2,5-dione.
What is the SMILES notation for 3-(4-chlorophenyl)sulfanyl-1-(pyridin-4-ylmethyl)pyrrolidine-2,5-dione?
The canonical SMILES for 3-(4-chlorophenyl)sulfanyl-1-(pyridin-4-ylmethyl)pyrrolidine-2,5-dione is O=C1CC(Sc2ccc(Cl)cc2)C(=O)N1Cc1ccncc1.
What is the InChIKey of 3-(4-chlorophenyl)sulfanyl-1-(pyridin-4-ylmethyl)pyrrolidine-2,5-dione?
The InChIKey is XZPATAFFGAHXJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13ClN2O2S/c17-12-1-3-13(4-2-12)22-14-9-15(20)19(16(14)21)10-11-5-7-18-8-6-11/h1-8,14H,9-10H2.
What are the key properties of 3-(4-chlorophenyl)sulfanyl-1-(pyridin-4-ylmethyl)pyrrolidine-2,5-dione?
3-(4-chlorophenyl)sulfanyl-1-(pyridin-4-ylmethyl)pyrrolidine-2,5-dione has a molecular weight of 332.81 g/mol, XLogP of 3.15, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenyl)sulfanyl-1-(pyridin-4-ylmethyl)pyrrolidine-2,5-dione is sourced from PubChem (CID 2825946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).