1-(4-bromo-2,5-difluorophenyl)-3-(4-chlorophenyl)sulfanylpyrrolidine-2,5-dione

C16H9BrClF2NO2S — CID 2809197

IUPAC1-(4-bromo-2,5-difluorophenyl)-3-(4-chlorophenyl)sulfanylpyrrolidine-2,5-dione
SMILESO=C1CC(Sc2ccc(Cl)cc2)C(=O)N1c1cc(F)c(Br)cc1F
InChIInChI=1S/C16H9BrClF2NO2S/c17-10-5-12(20)13(6-11(10)19)21-15(22)7-14(16(21)23)24-9-3-1-8(18)2-4-9/h1-6,14H,7H2
InChIKeyDWZHXLZNELDFEI-UHFFFAOYSA-N
MW432.67 g/mol
LogP4.80
Rot. Bonds3

About 1-(4-bromo-2,5-difluorophenyl)-3-(4-chlorophenyl)sulfanylpyrrolidine-2,5-dione

1-(4-bromo-2,5-difluorophenyl)-3-(4-chlorophenyl)sulfanylpyrrolidine-2,5-dione (PubChem CID 2809197) has the molecular formula C16H9BrClF2NO2S and a molecular weight of 432.67 g/mol. Its IUPAC name is 1-(4-bromo-2,5-difluorophenyl)-3-(4-chlorophenyl)sulfanylpyrrolidine-2,5-dione.

Molecular Properties

Compound Name1-(4-bromo-2,5-difluorophenyl)-3-(4-chlorophenyl)sulfanylpyrrolidine-2,5-dione
PubChem CID2809197
Molecular FormulaC16H9BrClF2NO2S
Molecular Weight432.67 g/mol
Exact Mass430.92
IUPAC Name1-(4-bromo-2,5-difluorophenyl)-3-(4-chlorophenyl)sulfanylpyrrolidine-2,5-dione
SMILESO=C1CC(Sc2ccc(Cl)cc2)C(=O)N1c1cc(F)c(Br)cc1F
InChIInChI=1S/C16H9BrClF2NO2S/c17-10-5-12(20)13(6-11(10)19)21-15(22)7-14(16(21)23)24-9-3-1-8(18)2-4-9/h1-6,14H,7H2
InChIKeyDWZHXLZNELDFEI-UHFFFAOYSA-N
XLogP4.80
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.67
LogP ≤ 54.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-2,5-difluorophenyl)-3-(4-chlorophenyl)sulfanylpyrrolidine-2,5-dione?
The IUPAC name of 1-(4-bromo-2,5-difluorophenyl)-3-(4-chlorophenyl)sulfanylpyrrolidine-2,5-dione (CID 2809197) is 1-(4-bromo-2,5-difluorophenyl)-3-(4-chlorophenyl)sulfanylpyrrolidine-2,5-dione.
What is the SMILES notation for 1-(4-bromo-2,5-difluorophenyl)-3-(4-chlorophenyl)sulfanylpyrrolidine-2,5-dione?
The canonical SMILES for 1-(4-bromo-2,5-difluorophenyl)-3-(4-chlorophenyl)sulfanylpyrrolidine-2,5-dione is O=C1CC(Sc2ccc(Cl)cc2)C(=O)N1c1cc(F)c(Br)cc1F.
What is the InChIKey of 1-(4-bromo-2,5-difluorophenyl)-3-(4-chlorophenyl)sulfanylpyrrolidine-2,5-dione?
The InChIKey is DWZHXLZNELDFEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H9BrClF2NO2S/c17-10-5-12(20)13(6-11(10)19)21-15(22)7-14(16(21)23)24-9-3-1-8(18)2-4-9/h1-6,14H,7H2.
What are the key properties of 1-(4-bromo-2,5-difluorophenyl)-3-(4-chlorophenyl)sulfanylpyrrolidine-2,5-dione?
1-(4-bromo-2,5-difluorophenyl)-3-(4-chlorophenyl)sulfanylpyrrolidine-2,5-dione has a molecular weight of 432.67 g/mol, XLogP of 4.80, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromo-2,5-difluorophenyl)-3-(4-chlorophenyl)sulfanylpyrrolidine-2,5-dione is sourced from PubChem (CID 2809197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).