3-(4-chlorophenyl)-1-[2-(4-chlorophenyl)ethyl]-4-propan-2-ylsulfanylpyrrole-2,5-dione

C21H19Cl2NO2S — CID 110569152

IUPAC3-(4-chlorophenyl)-1-[2-(4-chlorophenyl)ethyl]-4-propan-2-ylsulfanylpyrrole-2,5-dione
SMILESCC(C)SC1=C(c2ccc(Cl)cc2)C(=O)N(CCc2ccc(Cl)cc2)C1=O
InChIInChI=1S/C21H19Cl2NO2S/c1-13(2)27-19-18(15-5-9-17(23)10-6-15)20(25)24(21(19)26)12-11-14-3-7-16(22)8-4-14/h3-10,13H,11-12H2,1-2H3
InChIKeyYCDKNZQAHLNXPO-UHFFFAOYSA-N
MW420.36 g/mol
LogP5.46
Rot. Bonds6

About 3-(4-chlorophenyl)-1-[2-(4-chlorophenyl)ethyl]-4-propan-2-ylsulfanylpyrrole-2,5-dione

3-(4-chlorophenyl)-1-[2-(4-chlorophenyl)ethyl]-4-propan-2-ylsulfanylpyrrole-2,5-dione (PubChem CID 110569152) has the molecular formula C21H19Cl2NO2S and a molecular weight of 420.36 g/mol. Its IUPAC name is 3-(4-chlorophenyl)-1-[2-(4-chlorophenyl)ethyl]-4-propan-2-ylsulfanylpyrrole-2,5-dione.

Molecular Properties

Compound Name3-(4-chlorophenyl)-1-[2-(4-chlorophenyl)ethyl]-4-propan-2-ylsulfanylpyrrole-2,5-dione
PubChem CID110569152
Molecular FormulaC21H19Cl2NO2S
Molecular Weight420.36 g/mol
Exact Mass419.05
IUPAC Name3-(4-chlorophenyl)-1-[2-(4-chlorophenyl)ethyl]-4-propan-2-ylsulfanylpyrrole-2,5-dione
SMILESCC(C)SC1=C(c2ccc(Cl)cc2)C(=O)N(CCc2ccc(Cl)cc2)C1=O
InChIInChI=1S/C21H19Cl2NO2S/c1-13(2)27-19-18(15-5-9-17(23)10-6-15)20(25)24(21(19)26)12-11-14-3-7-16(22)8-4-14/h3-10,13H,11-12H2,1-2H3
InChIKeyYCDKNZQAHLNXPO-UHFFFAOYSA-N
XLogP5.46
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.36
LogP ≤ 55.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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)-1-[2-(4-chlorophenyl)ethyl]-4-propan-2-ylsulfanylpyrrole-2,5-dione?
The IUPAC name of 3-(4-chlorophenyl)-1-[2-(4-chlorophenyl)ethyl]-4-propan-2-ylsulfanylpyrrole-2,5-dione (CID 110569152) is 3-(4-chlorophenyl)-1-[2-(4-chlorophenyl)ethyl]-4-propan-2-ylsulfanylpyrrole-2,5-dione.
What is the SMILES notation for 3-(4-chlorophenyl)-1-[2-(4-chlorophenyl)ethyl]-4-propan-2-ylsulfanylpyrrole-2,5-dione?
The canonical SMILES for 3-(4-chlorophenyl)-1-[2-(4-chlorophenyl)ethyl]-4-propan-2-ylsulfanylpyrrole-2,5-dione is CC(C)SC1=C(c2ccc(Cl)cc2)C(=O)N(CCc2ccc(Cl)cc2)C1=O.
What is the InChIKey of 3-(4-chlorophenyl)-1-[2-(4-chlorophenyl)ethyl]-4-propan-2-ylsulfanylpyrrole-2,5-dione?
The InChIKey is YCDKNZQAHLNXPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19Cl2NO2S/c1-13(2)27-19-18(15-5-9-17(23)10-6-15)20(25)24(21(19)26)12-11-14-3-7-16(22)8-4-14/h3-10,13H,11-12H2,1-2H3.
What are the key properties of 3-(4-chlorophenyl)-1-[2-(4-chlorophenyl)ethyl]-4-propan-2-ylsulfanylpyrrole-2,5-dione?
3-(4-chlorophenyl)-1-[2-(4-chlorophenyl)ethyl]-4-propan-2-ylsulfanylpyrrole-2,5-dione has a molecular weight of 420.36 g/mol, XLogP of 5.46, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenyl)-1-[2-(4-chlorophenyl)ethyl]-4-propan-2-ylsulfanylpyrrole-2,5-dione is sourced from PubChem (CID 110569152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).