3-(4-chlorophenyl)-4-[3-(trifluoromethylsulfonyl)anilino]pyrrole-2,5-dione

C17H10ClF3N2O4S — CID 44533615

IUPAC3-(4-chlorophenyl)-4-[3-(trifluoromethylsulfonyl)anilino]pyrrole-2,5-dione
SMILESO=C1NC(=O)C(c2ccc(Cl)cc2)=C1Nc1cccc(S(=O)(=O)C(F)(F)F)c1
InChIInChI=1S/C17H10ClF3N2O4S/c18-10-6-4-9(5-7-10)13-14(16(25)23-15(13)24)22-11-2-1-3-12(8-11)28(26,27)17(19,20)21/h1-8H,(H2,22,23,24,25)
InChIKeySIKSIYHUNQPDMV-UHFFFAOYSA-N
MW430.79 g/mol
LogP3.11
Rot. Bonds4

About 3-(4-chlorophenyl)-4-[3-(trifluoromethylsulfonyl)anilino]pyrrole-2,5-dione

3-(4-chlorophenyl)-4-[3-(trifluoromethylsulfonyl)anilino]pyrrole-2,5-dione (PubChem CID 44533615) has the molecular formula C17H10ClF3N2O4S and a molecular weight of 430.79 g/mol. Its IUPAC name is 3-(4-chlorophenyl)-4-[3-(trifluoromethylsulfonyl)anilino]pyrrole-2,5-dione.

Molecular Properties

Compound Name3-(4-chlorophenyl)-4-[3-(trifluoromethylsulfonyl)anilino]pyrrole-2,5-dione
PubChem CID44533615
Molecular FormulaC17H10ClF3N2O4S
Molecular Weight430.79 g/mol
Exact Mass430.00
IUPAC Name3-(4-chlorophenyl)-4-[3-(trifluoromethylsulfonyl)anilino]pyrrole-2,5-dione
SMILESO=C1NC(=O)C(c2ccc(Cl)cc2)=C1Nc1cccc(S(=O)(=O)C(F)(F)F)c1
InChIInChI=1S/C17H10ClF3N2O4S/c18-10-6-4-9(5-7-10)13-14(16(25)23-15(13)24)22-11-2-1-3-12(8-11)28(26,27)17(19,20)21/h1-8H,(H2,22,23,24,25)
InChIKeySIKSIYHUNQPDMV-UHFFFAOYSA-N
XLogP3.11
TPSA92.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.79
LogP ≤ 53.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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)-4-[3-(trifluoromethylsulfonyl)anilino]pyrrole-2,5-dione?
The IUPAC name of 3-(4-chlorophenyl)-4-[3-(trifluoromethylsulfonyl)anilino]pyrrole-2,5-dione (CID 44533615) is 3-(4-chlorophenyl)-4-[3-(trifluoromethylsulfonyl)anilino]pyrrole-2,5-dione.
What is the SMILES notation for 3-(4-chlorophenyl)-4-[3-(trifluoromethylsulfonyl)anilino]pyrrole-2,5-dione?
The canonical SMILES for 3-(4-chlorophenyl)-4-[3-(trifluoromethylsulfonyl)anilino]pyrrole-2,5-dione is O=C1NC(=O)C(c2ccc(Cl)cc2)=C1Nc1cccc(S(=O)(=O)C(F)(F)F)c1.
What is the InChIKey of 3-(4-chlorophenyl)-4-[3-(trifluoromethylsulfonyl)anilino]pyrrole-2,5-dione?
The InChIKey is SIKSIYHUNQPDMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H10ClF3N2O4S/c18-10-6-4-9(5-7-10)13-14(16(25)23-15(13)24)22-11-2-1-3-12(8-11)28(26,27)17(19,20)21/h1-8H,(H2,22,23,24,25).
What are the key properties of 3-(4-chlorophenyl)-4-[3-(trifluoromethylsulfonyl)anilino]pyrrole-2,5-dione?
3-(4-chlorophenyl)-4-[3-(trifluoromethylsulfonyl)anilino]pyrrole-2,5-dione has a molecular weight of 430.79 g/mol, XLogP of 3.11, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenyl)-4-[3-(trifluoromethylsulfonyl)anilino]pyrrole-2,5-dione is sourced from PubChem (CID 44533615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).