1-(2,3-dichlorophenyl)-3-(4-methylphenyl)sulfanyl-4-piperidin-1-ylpyrrole-2,5-dione

C22H20Cl2N2O2S — CID 23966227

IUPAC1-(2,3-dichlorophenyl)-3-(4-methylphenyl)sulfanyl-4-piperidin-1-ylpyrrole-2,5-dione
SMILESCc1ccc(SC2=C(N3CCCCC3)C(=O)N(c3cccc(Cl)c3Cl)C2=O)cc1
InChIInChI=1S/C22H20Cl2N2O2S/c1-14-8-10-15(11-9-14)29-20-19(25-12-3-2-4-13-25)21(27)26(22(20)28)17-7-5-6-16(23)18(17)24/h5-11H,2-4,12-13H2,1H3
InChIKeyLMLHTPLJTLVEPO-UHFFFAOYSA-N
MW447.39 g/mol
LogP5.66
Rot. Bonds4

About 1-(2,3-dichlorophenyl)-3-(4-methylphenyl)sulfanyl-4-piperidin-1-ylpyrrole-2,5-dione

1-(2,3-dichlorophenyl)-3-(4-methylphenyl)sulfanyl-4-piperidin-1-ylpyrrole-2,5-dione (PubChem CID 23966227) has the molecular formula C22H20Cl2N2O2S and a molecular weight of 447.39 g/mol. Its IUPAC name is 1-(2,3-dichlorophenyl)-3-(4-methylphenyl)sulfanyl-4-piperidin-1-ylpyrrole-2,5-dione.

Molecular Properties

Compound Name1-(2,3-dichlorophenyl)-3-(4-methylphenyl)sulfanyl-4-piperidin-1-ylpyrrole-2,5-dione
PubChem CID23966227
Molecular FormulaC22H20Cl2N2O2S
Molecular Weight447.39 g/mol
Exact Mass446.06
IUPAC Name1-(2,3-dichlorophenyl)-3-(4-methylphenyl)sulfanyl-4-piperidin-1-ylpyrrole-2,5-dione
SMILESCc1ccc(SC2=C(N3CCCCC3)C(=O)N(c3cccc(Cl)c3Cl)C2=O)cc1
InChIInChI=1S/C22H20Cl2N2O2S/c1-14-8-10-15(11-9-14)29-20-19(25-12-3-2-4-13-25)21(27)26(22(20)28)17-7-5-6-16(23)18(17)24/h5-11H,2-4,12-13H2,1H3
InChIKeyLMLHTPLJTLVEPO-UHFFFAOYSA-N
XLogP5.66
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.39
LogP ≤ 55.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1-(2,3-dichlorophenyl)-3-(4-methylphenyl)sulfanyl-4-piperidin-1-ylpyrrole-2,5-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dichlorophenyl)-3-(4-methylphenyl)sulfanyl-4-piperidin-1-ylpyrrole-2,5-dione?
The IUPAC name of 1-(2,3-dichlorophenyl)-3-(4-methylphenyl)sulfanyl-4-piperidin-1-ylpyrrole-2,5-dione (CID 23966227) is 1-(2,3-dichlorophenyl)-3-(4-methylphenyl)sulfanyl-4-piperidin-1-ylpyrrole-2,5-dione.
What is the SMILES notation for 1-(2,3-dichlorophenyl)-3-(4-methylphenyl)sulfanyl-4-piperidin-1-ylpyrrole-2,5-dione?
The canonical SMILES for 1-(2,3-dichlorophenyl)-3-(4-methylphenyl)sulfanyl-4-piperidin-1-ylpyrrole-2,5-dione is Cc1ccc(SC2=C(N3CCCCC3)C(=O)N(c3cccc(Cl)c3Cl)C2=O)cc1.
What is the InChIKey of 1-(2,3-dichlorophenyl)-3-(4-methylphenyl)sulfanyl-4-piperidin-1-ylpyrrole-2,5-dione?
The InChIKey is LMLHTPLJTLVEPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20Cl2N2O2S/c1-14-8-10-15(11-9-14)29-20-19(25-12-3-2-4-13-25)21(27)26(22(20)28)17-7-5-6-16(23)18(17)24/h5-11H,2-4,12-13H2,1H3.
What are the key properties of 1-(2,3-dichlorophenyl)-3-(4-methylphenyl)sulfanyl-4-piperidin-1-ylpyrrole-2,5-dione?
1-(2,3-dichlorophenyl)-3-(4-methylphenyl)sulfanyl-4-piperidin-1-ylpyrrole-2,5-dione has a molecular weight of 447.39 g/mol, XLogP of 5.66, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-dichlorophenyl)-3-(4-methylphenyl)sulfanyl-4-piperidin-1-ylpyrrole-2,5-dione is sourced from PubChem (CID 23966227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).