About 3-[4-(3-fluoro-4-methoxyphenyl)-5-(4-sulfamoylphenyl)furan-2-yl]propyl N-hydroxy-N-methylcarbamodithioate
3-[4-(3-fluoro-4-methoxyphenyl)-5-(4-sulfamoylphenyl)furan-2-yl]propyl N-hydroxy-N-methylcarbamodithioate (PubChem CID 22505606) has the molecular formula C22H23FN2O5S3
and a molecular weight of 510.63 g/mol. Its IUPAC name is 3-[4-(3-fluoro-4-methoxyphenyl)-5-(4-sulfamoylphenyl)furan-2-yl]propyl N-hydroxy-N-methylcarbamodithioate.
Molecular Properties
| Compound Name | 3-[4-(3-fluoro-4-methoxyphenyl)-5-(4-sulfamoylphenyl)furan-2-yl]propyl N-hydroxy-N-methylcarbamodithioate |
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| PubChem CID | 22505606 |
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| Molecular Formula | C22H23FN2O5S3 |
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| Molecular Weight | 510.63 g/mol |
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| Exact Mass | 510.08 |
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| IUPAC Name | 3-[4-(3-fluoro-4-methoxyphenyl)-5-(4-sulfamoylphenyl)furan-2-yl]propyl N-hydroxy-N-methylcarbamodithioate |
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| SMILES | COc1ccc(-c2cc(CCCSC(=S)N(C)O)oc2-c2ccc(S(N)(=O)=O)cc2)cc1F |
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| InChI | InChI=1S/C22H23FN2O5S3/c1-25(26)22(31)32-11-3-4-16-13-18(15-7-10-20(29-2)19(23)12-15)21(30-16)14-5-8-17(9-6-14)33(24,27)28/h5-10,12-13,26H,3-4,11H2,1-2H3,(H2,24,27,28) |
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| InChIKey | NUXXMSXVWIJREN-UHFFFAOYSA-N |
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| XLogP | 4.68 |
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| TPSA | 106.00 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 33 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 510.63 |
| LogP ≤ 5 | 4.68 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 7 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 3-[4-(3-fluoro-4-methoxyphenyl)-5-(4-sulfamoylphenyl)furan-2-yl]propyl N-hydroxy-N-methylcarbamodithioate?
The IUPAC name of 3-[4-(3-fluoro-4-methoxyphenyl)-5-(4-sulfamoylphenyl)furan-2-yl]propyl N-hydroxy-N-methylcarbamodithioate (CID 22505606) is 3-[4-(3-fluoro-4-methoxyphenyl)-5-(4-sulfamoylphenyl)furan-2-yl]propyl N-hydroxy-N-methylcarbamodithioate.
What is the SMILES notation for 3-[4-(3-fluoro-4-methoxyphenyl)-5-(4-sulfamoylphenyl)furan-2-yl]propyl N-hydroxy-N-methylcarbamodithioate?
The canonical SMILES for 3-[4-(3-fluoro-4-methoxyphenyl)-5-(4-sulfamoylphenyl)furan-2-yl]propyl N-hydroxy-N-methylcarbamodithioate is COc1ccc(-c2cc(CCCSC(=S)N(C)O)oc2-c2ccc(S(N)(=O)=O)cc2)cc1F.
What is the InChIKey of 3-[4-(3-fluoro-4-methoxyphenyl)-5-(4-sulfamoylphenyl)furan-2-yl]propyl N-hydroxy-N-methylcarbamodithioate?
The InChIKey is NUXXMSXVWIJREN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23FN2O5S3/c1-25(26)22(31)32-11-3-4-16-13-18(15-7-10-20(29-2)19(23)12-15)21(30-16)14-5-8-17(9-6-14)33(24,27)28/h5-10,12-13,26H,3-4,11H2,1-2H3,(H2,24,27,28).
What are the key properties of 3-[4-(3-fluoro-4-methoxyphenyl)-5-(4-sulfamoylphenyl)furan-2-yl]propyl N-hydroxy-N-methylcarbamodithioate?
3-[4-(3-fluoro-4-methoxyphenyl)-5-(4-sulfamoylphenyl)furan-2-yl]propyl N-hydroxy-N-methylcarbamodithioate has a molecular weight of 510.63 g/mol, XLogP of 4.68, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(3-fluoro-4-methoxyphenyl)-5-(4-sulfamoylphenyl)furan-2-yl]propyl N-hydroxy-N-methylcarbamodithioate is sourced from PubChem (CID 22505606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).