About N-(benzenesulfonyl)-3-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-4-(2-methoxyethoxy)phenyl]propanamide
N-(benzenesulfonyl)-3-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-4-(2-methoxyethoxy)phenyl]propanamide (PubChem CID 68549581) has the molecular formula C24H22ClF3N2O6S
and a molecular weight of 558.96 g/mol. Its IUPAC name is N-(benzenesulfonyl)-3-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-4-(2-methoxyethoxy)phenyl]propanamide.
Molecular Properties
| Compound Name | N-(benzenesulfonyl)-3-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-4-(2-methoxyethoxy)phenyl]propanamide |
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| PubChem CID | 68549581 |
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| Molecular Formula | C24H22ClF3N2O6S |
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| Molecular Weight | 558.96 g/mol |
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| Exact Mass | 558.08 |
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| IUPAC Name | N-(benzenesulfonyl)-3-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-4-(2-methoxyethoxy)phenyl]propanamide |
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| SMILES | COCCOc1ccc(CCC(=O)NS(=O)(=O)c2ccccc2)c(Oc2ncc(C(F)(F)F)cc2Cl)c1 |
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| InChI | InChI=1S/C24H22ClF3N2O6S/c1-34-11-12-35-18-9-7-16(8-10-22(31)30-37(32,33)19-5-3-2-4-6-19)21(14-18)36-23-20(25)13-17(15-29-23)24(26,27)28/h2-7,9,13-15H,8,10-12H2,1H3,(H,30,31) |
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| InChIKey | RXLZVJXUTRDUPX-UHFFFAOYSA-N |
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| XLogP | 5.01 |
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| TPSA | 103.82 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 11 |
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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 | 558.96 |
| LogP ≤ 5 | 5.01 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 7 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of N-(benzenesulfonyl)-3-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-4-(2-methoxyethoxy)phenyl]propanamide?
The IUPAC name of N-(benzenesulfonyl)-3-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-4-(2-methoxyethoxy)phenyl]propanamide (CID 68549581) is N-(benzenesulfonyl)-3-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-4-(2-methoxyethoxy)phenyl]propanamide.
What is the SMILES notation for N-(benzenesulfonyl)-3-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-4-(2-methoxyethoxy)phenyl]propanamide?
The canonical SMILES for N-(benzenesulfonyl)-3-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-4-(2-methoxyethoxy)phenyl]propanamide is COCCOc1ccc(CCC(=O)NS(=O)(=O)c2ccccc2)c(Oc2ncc(C(F)(F)F)cc2Cl)c1.
What is the InChIKey of N-(benzenesulfonyl)-3-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-4-(2-methoxyethoxy)phenyl]propanamide?
The InChIKey is RXLZVJXUTRDUPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22ClF3N2O6S/c1-34-11-12-35-18-9-7-16(8-10-22(31)30-37(32,33)19-5-3-2-4-6-19)21(14-18)36-23-20(25)13-17(15-29-23)24(26,27)28/h2-7,9,13-15H,8,10-12H2,1H3,(H,30,31).
What are the key properties of N-(benzenesulfonyl)-3-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-4-(2-methoxyethoxy)phenyl]propanamide?
N-(benzenesulfonyl)-3-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-4-(2-methoxyethoxy)phenyl]propanamide has a molecular weight of 558.96 g/mol, XLogP of 5.01, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(benzenesulfonyl)-3-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-4-(2-methoxyethoxy)phenyl]propanamide is sourced from PubChem (CID 68549581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).