3-[7-[(4-chlorophenyl)methylsulfanyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

C20H17ClN2O3S — CID 154689441

IUPAC3-[7-[(4-chlorophenyl)methylsulfanyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESO=C1CCC(N2Cc3c(SCc4ccc(Cl)cc4)cccc3C2=O)C(=O)N1
InChIInChI=1S/C20H17ClN2O3S/c21-13-6-4-12(5-7-13)11-27-17-3-1-2-14-15(17)10-23(20(14)26)16-8-9-18(24)22-19(16)25/h1-7,16H,8-11H2,(H,22,24,25)
InChIKeyQYYXKZHOAPWNET-UHFFFAOYSA-N
MW400.89 g/mol
LogP3.39
Rot. Bonds4

About 3-[7-[(4-chlorophenyl)methylsulfanyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

3-[7-[(4-chlorophenyl)methylsulfanyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 154689441) has the molecular formula C20H17ClN2O3S and a molecular weight of 400.89 g/mol. Its IUPAC name is 3-[7-[(4-chlorophenyl)methylsulfanyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

Compound Name3-[7-[(4-chlorophenyl)methylsulfanyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
PubChem CID154689441
Molecular FormulaC20H17ClN2O3S
Molecular Weight400.89 g/mol
Exact Mass400.06
IUPAC Name3-[7-[(4-chlorophenyl)methylsulfanyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESO=C1CCC(N2Cc3c(SCc4ccc(Cl)cc4)cccc3C2=O)C(=O)N1
InChIInChI=1S/C20H17ClN2O3S/c21-13-6-4-12(5-7-13)11-27-17-3-1-2-14-15(17)10-23(20(14)26)16-8-9-18(24)22-19(16)25/h1-7,16H,8-11H2,(H,22,24,25)
InChIKeyQYYXKZHOAPWNET-UHFFFAOYSA-N
XLogP3.39
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.89
LogP ≤ 53.39
H-Bond Donors ≤ 51
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-[7-[(4-chlorophenyl)methylsulfanyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The IUPAC name of 3-[7-[(4-chlorophenyl)methylsulfanyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (CID 154689441) is 3-[7-[(4-chlorophenyl)methylsulfanyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.
What is the SMILES notation for 3-[7-[(4-chlorophenyl)methylsulfanyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The canonical SMILES for 3-[7-[(4-chlorophenyl)methylsulfanyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is O=C1CCC(N2Cc3c(SCc4ccc(Cl)cc4)cccc3C2=O)C(=O)N1.
What is the InChIKey of 3-[7-[(4-chlorophenyl)methylsulfanyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The InChIKey is QYYXKZHOAPWNET-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17ClN2O3S/c21-13-6-4-12(5-7-13)11-27-17-3-1-2-14-15(17)10-23(20(14)26)16-8-9-18(24)22-19(16)25/h1-7,16H,8-11H2,(H,22,24,25).
What are the key properties of 3-[7-[(4-chlorophenyl)methylsulfanyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
3-[7-[(4-chlorophenyl)methylsulfanyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 400.89 g/mol, XLogP of 3.39, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[7-[(4-chlorophenyl)methylsulfanyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 154689441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).