About methyl 2-[[4-[4-(4-fluoroanilino)-2,5-dioxo-1-[4-(trifluoromethyl)phenyl]pyrrol-3-yl]sulfanylphenyl]sulfamoylmethyl]benzoate
methyl 2-[[4-[4-(4-fluoroanilino)-2,5-dioxo-1-[4-(trifluoromethyl)phenyl]pyrrol-3-yl]sulfanylphenyl]sulfamoylmethyl]benzoate (PubChem CID 83274390) has the molecular formula C32H23F4N3O6S2
and a molecular weight of 685.68 g/mol. Its IUPAC name is methyl 2-[[4-[4-(4-fluoroanilino)-2,5-dioxo-1-[4-(trifluoromethyl)phenyl]pyrrol-3-yl]sulfanylphenyl]sulfamoylmethyl]benzoate.
Molecular Properties
| Compound Name | methyl 2-[[4-[4-(4-fluoroanilino)-2,5-dioxo-1-[4-(trifluoromethyl)phenyl]pyrrol-3-yl]sulfanylphenyl]sulfamoylmethyl]benzoate |
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| PubChem CID | 83274390 |
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| Molecular Formula | C32H23F4N3O6S2 |
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| Molecular Weight | 685.68 g/mol |
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| Exact Mass | 685.10 |
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| IUPAC Name | methyl 2-[[4-[4-(4-fluoroanilino)-2,5-dioxo-1-[4-(trifluoromethyl)phenyl]pyrrol-3-yl]sulfanylphenyl]sulfamoylmethyl]benzoate |
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| SMILES | COC(=O)c1ccccc1CS(=O)(=O)Nc1ccc(SC2=C(Nc3ccc(F)cc3)C(=O)N(c3ccc(C(F)(F)F)cc3)C2=O)cc1 |
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| InChI | InChI=1S/C32H23F4N3O6S2/c1-45-31(42)26-5-3-2-4-19(26)18-47(43,44)38-23-12-16-25(17-13-23)46-28-27(37-22-10-8-21(33)9-11-22)29(40)39(30(28)41)24-14-6-20(7-15-24)32(34,35)36/h2-17,37-38H,18H2,1H3 |
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| InChIKey | XVUGLWQIDQDYRD-UHFFFAOYSA-N |
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| XLogP | 6.56 |
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| TPSA | 121.88 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 10 |
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| Heavy Atoms | 47 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 685.68 |
| LogP ≤ 5 | 6.56 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 8 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'phthalimide', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of methyl 2-[[4-[4-(4-fluoroanilino)-2,5-dioxo-1-[4-(trifluoromethyl)phenyl]pyrrol-3-yl]sulfanylphenyl]sulfamoylmethyl]benzoate?
The IUPAC name of methyl 2-[[4-[4-(4-fluoroanilino)-2,5-dioxo-1-[4-(trifluoromethyl)phenyl]pyrrol-3-yl]sulfanylphenyl]sulfamoylmethyl]benzoate (CID 83274390) is methyl 2-[[4-[4-(4-fluoroanilino)-2,5-dioxo-1-[4-(trifluoromethyl)phenyl]pyrrol-3-yl]sulfanylphenyl]sulfamoylmethyl]benzoate.
What is the SMILES notation for methyl 2-[[4-[4-(4-fluoroanilino)-2,5-dioxo-1-[4-(trifluoromethyl)phenyl]pyrrol-3-yl]sulfanylphenyl]sulfamoylmethyl]benzoate?
The canonical SMILES for methyl 2-[[4-[4-(4-fluoroanilino)-2,5-dioxo-1-[4-(trifluoromethyl)phenyl]pyrrol-3-yl]sulfanylphenyl]sulfamoylmethyl]benzoate is COC(=O)c1ccccc1CS(=O)(=O)Nc1ccc(SC2=C(Nc3ccc(F)cc3)C(=O)N(c3ccc(C(F)(F)F)cc3)C2=O)cc1.
What is the InChIKey of methyl 2-[[4-[4-(4-fluoroanilino)-2,5-dioxo-1-[4-(trifluoromethyl)phenyl]pyrrol-3-yl]sulfanylphenyl]sulfamoylmethyl]benzoate?
The InChIKey is XVUGLWQIDQDYRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H23F4N3O6S2/c1-45-31(42)26-5-3-2-4-19(26)18-47(43,44)38-23-12-16-25(17-13-23)46-28-27(37-22-10-8-21(33)9-11-22)29(40)39(30(28)41)24-14-6-20(7-15-24)32(34,35)36/h2-17,37-38H,18H2,1H3.
What are the key properties of methyl 2-[[4-[4-(4-fluoroanilino)-2,5-dioxo-1-[4-(trifluoromethyl)phenyl]pyrrol-3-yl]sulfanylphenyl]sulfamoylmethyl]benzoate?
methyl 2-[[4-[4-(4-fluoroanilino)-2,5-dioxo-1-[4-(trifluoromethyl)phenyl]pyrrol-3-yl]sulfanylphenyl]sulfamoylmethyl]benzoate has a molecular weight of 685.68 g/mol, XLogP of 6.56, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[4-[4-(4-fluoroanilino)-2,5-dioxo-1-[4-(trifluoromethyl)phenyl]pyrrol-3-yl]sulfanylphenyl]sulfamoylmethyl]benzoate is sourced from PubChem (CID 83274390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).