About 4-[4-(4-fluorophenyl)sulfonyl-2-[4-(furan-2-yl)phenyl]-2-methyl-3H-furan-5-yl]-N'-hydroxybenzenecarboximidamide
4-[4-(4-fluorophenyl)sulfonyl-2-[4-(furan-2-yl)phenyl]-2-methyl-3H-furan-5-yl]-N'-hydroxybenzenecarboximidamide (PubChem CID 118717341) has the molecular formula C28H23FN2O5S
and a molecular weight of 518.57 g/mol. Its IUPAC name is 4-[4-(4-fluorophenyl)sulfonyl-2-[4-(furan-2-yl)phenyl]-2-methyl-3H-furan-5-yl]-N'-hydroxybenzenecarboximidamide.
Molecular Properties
| Compound Name | 4-[4-(4-fluorophenyl)sulfonyl-2-[4-(furan-2-yl)phenyl]-2-methyl-3H-furan-5-yl]-N'-hydroxybenzenecarboximidamide |
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| PubChem CID | 118717341 |
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| Molecular Formula | C28H23FN2O5S |
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| Molecular Weight | 518.57 g/mol |
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| Exact Mass | 518.13 |
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| IUPAC Name | 4-[4-(4-fluorophenyl)sulfonyl-2-[4-(furan-2-yl)phenyl]-2-methyl-3H-furan-5-yl]-N'-hydroxybenzenecarboximidamide |
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| SMILES | CC1(c2ccc(-c3ccco3)cc2)CC(S(=O)(=O)c2ccc(F)cc2)=C(c2ccc(/C(N)=N\O)cc2)O1 |
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| InChI | InChI=1S/C28H23FN2O5S/c1-28(21-10-8-18(9-11-21)24-3-2-16-35-24)17-25(37(33,34)23-14-12-22(29)13-15-23)26(36-28)19-4-6-20(7-5-19)27(30)31-32/h2-16,32H,17H2,1H3,(H2,30,31) |
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| InChIKey | YFABPHRLLUWPAN-UHFFFAOYSA-N |
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| XLogP | 5.66 |
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| TPSA | 115.12 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 6 |
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| Heavy Atoms | 37 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 518.57 |
| LogP ≤ 5 | 5.66 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', '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-(4-fluorophenyl)sulfonyl-2-[4-(furan-2-yl)phenyl]-2-methyl-3H-furan-5-yl]-N'-hydroxybenzenecarboximidamide?
The IUPAC name of 4-[4-(4-fluorophenyl)sulfonyl-2-[4-(furan-2-yl)phenyl]-2-methyl-3H-furan-5-yl]-N'-hydroxybenzenecarboximidamide (CID 118717341) is 4-[4-(4-fluorophenyl)sulfonyl-2-[4-(furan-2-yl)phenyl]-2-methyl-3H-furan-5-yl]-N'-hydroxybenzenecarboximidamide.
What is the SMILES notation for 4-[4-(4-fluorophenyl)sulfonyl-2-[4-(furan-2-yl)phenyl]-2-methyl-3H-furan-5-yl]-N'-hydroxybenzenecarboximidamide?
The canonical SMILES for 4-[4-(4-fluorophenyl)sulfonyl-2-[4-(furan-2-yl)phenyl]-2-methyl-3H-furan-5-yl]-N'-hydroxybenzenecarboximidamide is CC1(c2ccc(-c3ccco3)cc2)CC(S(=O)(=O)c2ccc(F)cc2)=C(c2ccc(/C(N)=N\O)cc2)O1.
What is the InChIKey of 4-[4-(4-fluorophenyl)sulfonyl-2-[4-(furan-2-yl)phenyl]-2-methyl-3H-furan-5-yl]-N'-hydroxybenzenecarboximidamide?
The InChIKey is YFABPHRLLUWPAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23FN2O5S/c1-28(21-10-8-18(9-11-21)24-3-2-16-35-24)17-25(37(33,34)23-14-12-22(29)13-15-23)26(36-28)19-4-6-20(7-5-19)27(30)31-32/h2-16,32H,17H2,1H3,(H2,30,31).
What are the key properties of 4-[4-(4-fluorophenyl)sulfonyl-2-[4-(furan-2-yl)phenyl]-2-methyl-3H-furan-5-yl]-N'-hydroxybenzenecarboximidamide?
4-[4-(4-fluorophenyl)sulfonyl-2-[4-(furan-2-yl)phenyl]-2-methyl-3H-furan-5-yl]-N'-hydroxybenzenecarboximidamide has a molecular weight of 518.57 g/mol, XLogP of 5.66, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(4-fluorophenyl)sulfonyl-2-[4-(furan-2-yl)phenyl]-2-methyl-3H-furan-5-yl]-N'-hydroxybenzenecarboximidamide is sourced from PubChem (CID 118717341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).