1-(3-chloro-4-fluorophenyl)-3-(4-ethylpiperazin-4-ium-1-yl)-4-(4-methylphenyl)sulfanylpyrrole-2,5-dione

C23H24ClFN3O2S+ — CID 3386825

IUPAC1-(3-chloro-4-fluorophenyl)-3-(4-ethylpiperazin-4-ium-1-yl)-4-(4-methylphenyl)sulfanylpyrrole-2,5-dione
SMILESCC[NH+]1CCN(C2=C(Sc3ccc(C)cc3)C(=O)N(c3ccc(F)c(Cl)c3)C2=O)CC1
InChIInChI=1S/C23H23ClFN3O2S/c1-3-26-10-12-27(13-11-26)20-21(31-17-7-4-15(2)5-8-17)23(30)28(22(20)29)16-6-9-19(25)18(24)14-16/h4-9,14H,3,10-13H2,1-2H3/p+1
InChIKeyIHJBNXWHMVEORL-UHFFFAOYSA-O
MW460.98 g/mol
LogP2.89
Rot. Bonds5

About 1-(3-chloro-4-fluorophenyl)-3-(4-ethylpiperazin-4-ium-1-yl)-4-(4-methylphenyl)sulfanylpyrrole-2,5-dione

1-(3-chloro-4-fluorophenyl)-3-(4-ethylpiperazin-4-ium-1-yl)-4-(4-methylphenyl)sulfanylpyrrole-2,5-dione (PubChem CID 3386825) has the molecular formula C23H24ClFN3O2S+ and a molecular weight of 460.98 g/mol. Its IUPAC name is 1-(3-chloro-4-fluorophenyl)-3-(4-ethylpiperazin-4-ium-1-yl)-4-(4-methylphenyl)sulfanylpyrrole-2,5-dione.

Molecular Properties

Compound Name1-(3-chloro-4-fluorophenyl)-3-(4-ethylpiperazin-4-ium-1-yl)-4-(4-methylphenyl)sulfanylpyrrole-2,5-dione
PubChem CID3386825
Molecular FormulaC23H24ClFN3O2S+
Molecular Weight460.98 g/mol
Exact Mass460.13
IUPAC Name1-(3-chloro-4-fluorophenyl)-3-(4-ethylpiperazin-4-ium-1-yl)-4-(4-methylphenyl)sulfanylpyrrole-2,5-dione
SMILESCC[NH+]1CCN(C2=C(Sc3ccc(C)cc3)C(=O)N(c3ccc(F)c(Cl)c3)C2=O)CC1
InChIInChI=1S/C23H23ClFN3O2S/c1-3-26-10-12-27(13-11-26)20-21(31-17-7-4-15(2)5-8-17)23(30)28(22(20)29)16-6-9-19(25)18(24)14-16/h4-9,14H,3,10-13H2,1-2H3/p+1
InChIKeyIHJBNXWHMVEORL-UHFFFAOYSA-O
XLogP2.89
TPSA45.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.98
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-4-fluorophenyl)-3-(4-ethylpiperazin-4-ium-1-yl)-4-(4-methylphenyl)sulfanylpyrrole-2,5-dione?
The IUPAC name of 1-(3-chloro-4-fluorophenyl)-3-(4-ethylpiperazin-4-ium-1-yl)-4-(4-methylphenyl)sulfanylpyrrole-2,5-dione (CID 3386825) is 1-(3-chloro-4-fluorophenyl)-3-(4-ethylpiperazin-4-ium-1-yl)-4-(4-methylphenyl)sulfanylpyrrole-2,5-dione.
What is the SMILES notation for 1-(3-chloro-4-fluorophenyl)-3-(4-ethylpiperazin-4-ium-1-yl)-4-(4-methylphenyl)sulfanylpyrrole-2,5-dione?
The canonical SMILES for 1-(3-chloro-4-fluorophenyl)-3-(4-ethylpiperazin-4-ium-1-yl)-4-(4-methylphenyl)sulfanylpyrrole-2,5-dione is CC[NH+]1CCN(C2=C(Sc3ccc(C)cc3)C(=O)N(c3ccc(F)c(Cl)c3)C2=O)CC1.
What is the InChIKey of 1-(3-chloro-4-fluorophenyl)-3-(4-ethylpiperazin-4-ium-1-yl)-4-(4-methylphenyl)sulfanylpyrrole-2,5-dione?
The InChIKey is IHJBNXWHMVEORL-UHFFFAOYSA-O. The full InChI is InChI=1S/C23H23ClFN3O2S/c1-3-26-10-12-27(13-11-26)20-21(31-17-7-4-15(2)5-8-17)23(30)28(22(20)29)16-6-9-19(25)18(24)14-16/h4-9,14H,3,10-13H2,1-2H3/p+1.
What are the key properties of 1-(3-chloro-4-fluorophenyl)-3-(4-ethylpiperazin-4-ium-1-yl)-4-(4-methylphenyl)sulfanylpyrrole-2,5-dione?
1-(3-chloro-4-fluorophenyl)-3-(4-ethylpiperazin-4-ium-1-yl)-4-(4-methylphenyl)sulfanylpyrrole-2,5-dione has a molecular weight of 460.98 g/mol, XLogP of 2.89, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-4-fluorophenyl)-3-(4-ethylpiperazin-4-ium-1-yl)-4-(4-methylphenyl)sulfanylpyrrole-2,5-dione is sourced from PubChem (CID 3386825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).