4-(4-chloro-2-nitrophenyl)sulfanyl-1-(3-chlorophenyl)-5-(4-chlorophenyl)pyrrolidine-2,3-dione

C22H13Cl3N2O4S — CID 123798059

IUPAC4-(4-chloro-2-nitrophenyl)sulfanyl-1-(3-chlorophenyl)-5-(4-chlorophenyl)pyrrolidine-2,3-dione
SMILESO=C1C(=O)N(c2cccc(Cl)c2)C(c2ccc(Cl)cc2)C1Sc1ccc(Cl)cc1[N+](=O)[O-]
InChIInChI=1S/C22H13Cl3N2O4S/c23-13-6-4-12(5-7-13)19-21(32-18-9-8-15(25)11-17(18)27(30)31)20(28)22(29)26(19)16-3-1-2-14(24)10-16/h1-11,19,21H
InChIKeyKSPYWTWJQPWUJV-UHFFFAOYSA-N
MW507.78 g/mol
LogP6.37
Rot. Bonds5

About 4-(4-chloro-2-nitrophenyl)sulfanyl-1-(3-chlorophenyl)-5-(4-chlorophenyl)pyrrolidine-2,3-dione

4-(4-chloro-2-nitrophenyl)sulfanyl-1-(3-chlorophenyl)-5-(4-chlorophenyl)pyrrolidine-2,3-dione (PubChem CID 123798059) has the molecular formula C22H13Cl3N2O4S and a molecular weight of 507.78 g/mol. Its IUPAC name is 4-(4-chloro-2-nitrophenyl)sulfanyl-1-(3-chlorophenyl)-5-(4-chlorophenyl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name4-(4-chloro-2-nitrophenyl)sulfanyl-1-(3-chlorophenyl)-5-(4-chlorophenyl)pyrrolidine-2,3-dione
PubChem CID123798059
Molecular FormulaC22H13Cl3N2O4S
Molecular Weight507.78 g/mol
Exact Mass505.97
IUPAC Name4-(4-chloro-2-nitrophenyl)sulfanyl-1-(3-chlorophenyl)-5-(4-chlorophenyl)pyrrolidine-2,3-dione
SMILESO=C1C(=O)N(c2cccc(Cl)c2)C(c2ccc(Cl)cc2)C1Sc1ccc(Cl)cc1[N+](=O)[O-]
InChIInChI=1S/C22H13Cl3N2O4S/c23-13-6-4-12(5-7-13)19-21(32-18-9-8-15(25)11-17(18)27(30)31)20(28)22(29)26(19)16-3-1-2-14(24)10-16/h1-11,19,21H
InChIKeyKSPYWTWJQPWUJV-UHFFFAOYSA-N
XLogP6.37
TPSA80.52 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.78
LogP ≤ 56.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(4-chloro-2-nitrophenyl)sulfanyl-1-(3-chlorophenyl)-5-(4-chlorophenyl)pyrrolidine-2,3-dione?
The IUPAC name of 4-(4-chloro-2-nitrophenyl)sulfanyl-1-(3-chlorophenyl)-5-(4-chlorophenyl)pyrrolidine-2,3-dione (CID 123798059) is 4-(4-chloro-2-nitrophenyl)sulfanyl-1-(3-chlorophenyl)-5-(4-chlorophenyl)pyrrolidine-2,3-dione.
What is the SMILES notation for 4-(4-chloro-2-nitrophenyl)sulfanyl-1-(3-chlorophenyl)-5-(4-chlorophenyl)pyrrolidine-2,3-dione?
The canonical SMILES for 4-(4-chloro-2-nitrophenyl)sulfanyl-1-(3-chlorophenyl)-5-(4-chlorophenyl)pyrrolidine-2,3-dione is O=C1C(=O)N(c2cccc(Cl)c2)C(c2ccc(Cl)cc2)C1Sc1ccc(Cl)cc1[N+](=O)[O-].
What is the InChIKey of 4-(4-chloro-2-nitrophenyl)sulfanyl-1-(3-chlorophenyl)-5-(4-chlorophenyl)pyrrolidine-2,3-dione?
The InChIKey is KSPYWTWJQPWUJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H13Cl3N2O4S/c23-13-6-4-12(5-7-13)19-21(32-18-9-8-15(25)11-17(18)27(30)31)20(28)22(29)26(19)16-3-1-2-14(24)10-16/h1-11,19,21H.
What are the key properties of 4-(4-chloro-2-nitrophenyl)sulfanyl-1-(3-chlorophenyl)-5-(4-chlorophenyl)pyrrolidine-2,3-dione?
4-(4-chloro-2-nitrophenyl)sulfanyl-1-(3-chlorophenyl)-5-(4-chlorophenyl)pyrrolidine-2,3-dione has a molecular weight of 507.78 g/mol, XLogP of 6.37, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chloro-2-nitrophenyl)sulfanyl-1-(3-chlorophenyl)-5-(4-chlorophenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 123798059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).