About (2R)-1-[5-(3-fluoro-4-methoxyphenyl)thiophen-2-yl]sulfonyl-4-methylsulfonyl-N-(oxan-2-yloxy)piperazine-2-carboxamide
(2R)-1-[5-(3-fluoro-4-methoxyphenyl)thiophen-2-yl]sulfonyl-4-methylsulfonyl-N-(oxan-2-yloxy)piperazine-2-carboxamide (PubChem CID 22901470) has the molecular formula C22H28FN3O8S3
and a molecular weight of 577.68 g/mol. Its IUPAC name is (2R)-1-[5-(3-fluoro-4-methoxyphenyl)thiophen-2-yl]sulfonyl-4-methylsulfonyl-N-(oxan-2-yloxy)piperazine-2-carboxamide.
Molecular Properties
| Compound Name | (2R)-1-[5-(3-fluoro-4-methoxyphenyl)thiophen-2-yl]sulfonyl-4-methylsulfonyl-N-(oxan-2-yloxy)piperazine-2-carboxamide |
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| PubChem CID | 22901470 |
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| Molecular Formula | C22H28FN3O8S3 |
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| Molecular Weight | 577.68 g/mol |
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| Exact Mass | 577.10 |
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| IUPAC Name | (2R)-1-[5-(3-fluoro-4-methoxyphenyl)thiophen-2-yl]sulfonyl-4-methylsulfonyl-N-(oxan-2-yloxy)piperazine-2-carboxamide |
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| SMILES | COc1ccc(-c2ccc(S(=O)(=O)N3CCN(S(C)(=O)=O)C[C@@H]3C(=O)NOC3CCCCO3)s2)cc1F |
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| InChI | InChI=1S/C22H28FN3O8S3/c1-32-18-7-6-15(13-16(18)23)19-8-9-21(35-19)37(30,31)26-11-10-25(36(2,28)29)14-17(26)22(27)24-34-20-5-3-4-12-33-20/h6-9,13,17,20H,3-5,10-12,14H2,1-2H3,(H,24,27)/t17-,20?/m1/s1 |
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| InChIKey | JGFMOQGGHZXDHG-DIAVIDTQSA-N |
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| XLogP | 1.77 |
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| TPSA | 131.55 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 9 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 37 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 577.68 |
| LogP ≤ 5 | 1.77 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 9 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of (2R)-1-[5-(3-fluoro-4-methoxyphenyl)thiophen-2-yl]sulfonyl-4-methylsulfonyl-N-(oxan-2-yloxy)piperazine-2-carboxamide?
The IUPAC name of (2R)-1-[5-(3-fluoro-4-methoxyphenyl)thiophen-2-yl]sulfonyl-4-methylsulfonyl-N-(oxan-2-yloxy)piperazine-2-carboxamide (CID 22901470) is (2R)-1-[5-(3-fluoro-4-methoxyphenyl)thiophen-2-yl]sulfonyl-4-methylsulfonyl-N-(oxan-2-yloxy)piperazine-2-carboxamide.
What is the SMILES notation for (2R)-1-[5-(3-fluoro-4-methoxyphenyl)thiophen-2-yl]sulfonyl-4-methylsulfonyl-N-(oxan-2-yloxy)piperazine-2-carboxamide?
The canonical SMILES for (2R)-1-[5-(3-fluoro-4-methoxyphenyl)thiophen-2-yl]sulfonyl-4-methylsulfonyl-N-(oxan-2-yloxy)piperazine-2-carboxamide is COc1ccc(-c2ccc(S(=O)(=O)N3CCN(S(C)(=O)=O)C[C@@H]3C(=O)NOC3CCCCO3)s2)cc1F.
What is the InChIKey of (2R)-1-[5-(3-fluoro-4-methoxyphenyl)thiophen-2-yl]sulfonyl-4-methylsulfonyl-N-(oxan-2-yloxy)piperazine-2-carboxamide?
The InChIKey is JGFMOQGGHZXDHG-DIAVIDTQSA-N. The full InChI is InChI=1S/C22H28FN3O8S3/c1-32-18-7-6-15(13-16(18)23)19-8-9-21(35-19)37(30,31)26-11-10-25(36(2,28)29)14-17(26)22(27)24-34-20-5-3-4-12-33-20/h6-9,13,17,20H,3-5,10-12,14H2,1-2H3,(H,24,27)/t17-,20?/m1/s1.
What are the key properties of (2R)-1-[5-(3-fluoro-4-methoxyphenyl)thiophen-2-yl]sulfonyl-4-methylsulfonyl-N-(oxan-2-yloxy)piperazine-2-carboxamide?
(2R)-1-[5-(3-fluoro-4-methoxyphenyl)thiophen-2-yl]sulfonyl-4-methylsulfonyl-N-(oxan-2-yloxy)piperazine-2-carboxamide has a molecular weight of 577.68 g/mol, XLogP of 1.77, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-[5-(3-fluoro-4-methoxyphenyl)thiophen-2-yl]sulfonyl-4-methylsulfonyl-N-(oxan-2-yloxy)piperazine-2-carboxamide is sourced from PubChem (CID 22901470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).