About 2-chloro-N-[3-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-4-(2-methoxyethoxy)phenyl]propyl]benzenesulfonamide
2-chloro-N-[3-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-4-(2-methoxyethoxy)phenyl]propyl]benzenesulfonamide (PubChem CID 68545429) has the molecular formula C24H23Cl2F3N2O5S
and a molecular weight of 579.42 g/mol. Its IUPAC name is 2-chloro-N-[3-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-4-(2-methoxyethoxy)phenyl]propyl]benzenesulfonamide.
Molecular Properties
| Compound Name | 2-chloro-N-[3-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-4-(2-methoxyethoxy)phenyl]propyl]benzenesulfonamide |
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| PubChem CID | 68545429 |
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| Molecular Formula | C24H23Cl2F3N2O5S |
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| Molecular Weight | 579.42 g/mol |
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| Exact Mass | 578.07 |
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| IUPAC Name | 2-chloro-N-[3-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-4-(2-methoxyethoxy)phenyl]propyl]benzenesulfonamide |
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| SMILES | COCCOc1ccc(CCCNS(=O)(=O)c2ccccc2Cl)c(Oc2ncc(C(F)(F)F)cc2Cl)c1 |
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| InChI | InChI=1S/C24H23Cl2F3N2O5S/c1-34-11-12-35-18-9-8-16(5-4-10-31-37(32,33)22-7-3-2-6-19(22)25)21(14-18)36-23-20(26)13-17(15-30-23)24(27,28)29/h2-3,6-9,13-15,31H,4-5,10-12H2,1H3 |
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| InChIKey | URRWDFQETHGNNP-UHFFFAOYSA-N |
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| XLogP | 6.14 |
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| TPSA | 86.75 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 12 |
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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 | 579.42 |
| LogP ≤ 5 | 6.14 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 6 |
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 2-chloro-N-[3-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-4-(2-methoxyethoxy)phenyl]propyl]benzenesulfonamide?
The IUPAC name of 2-chloro-N-[3-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-4-(2-methoxyethoxy)phenyl]propyl]benzenesulfonamide (CID 68545429) is 2-chloro-N-[3-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-4-(2-methoxyethoxy)phenyl]propyl]benzenesulfonamide.
What is the SMILES notation for 2-chloro-N-[3-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-4-(2-methoxyethoxy)phenyl]propyl]benzenesulfonamide?
The canonical SMILES for 2-chloro-N-[3-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-4-(2-methoxyethoxy)phenyl]propyl]benzenesulfonamide is COCCOc1ccc(CCCNS(=O)(=O)c2ccccc2Cl)c(Oc2ncc(C(F)(F)F)cc2Cl)c1.
What is the InChIKey of 2-chloro-N-[3-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-4-(2-methoxyethoxy)phenyl]propyl]benzenesulfonamide?
The InChIKey is URRWDFQETHGNNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23Cl2F3N2O5S/c1-34-11-12-35-18-9-8-16(5-4-10-31-37(32,33)22-7-3-2-6-19(22)25)21(14-18)36-23-20(26)13-17(15-30-23)24(27,28)29/h2-3,6-9,13-15,31H,4-5,10-12H2,1H3.
What are the key properties of 2-chloro-N-[3-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-4-(2-methoxyethoxy)phenyl]propyl]benzenesulfonamide?
2-chloro-N-[3-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-4-(2-methoxyethoxy)phenyl]propyl]benzenesulfonamide has a molecular weight of 579.42 g/mol, XLogP of 6.14, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[3-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-4-(2-methoxyethoxy)phenyl]propyl]benzenesulfonamide is sourced from PubChem (CID 68545429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).