About N-(benzenesulfonyl)-2-chloro-6-[3-[2-hydroxy-2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]pyridine-3-carboxamide
N-(benzenesulfonyl)-2-chloro-6-[3-[2-hydroxy-2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]pyridine-3-carboxamide (PubChem CID 134393480) has the molecular formula C21H18ClF3N4O5S
and a molecular weight of 530.91 g/mol. Its IUPAC name is N-(benzenesulfonyl)-2-chloro-6-[3-[2-hydroxy-2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]pyridine-3-carboxamide.
Molecular Properties
| Compound Name | N-(benzenesulfonyl)-2-chloro-6-[3-[2-hydroxy-2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]pyridine-3-carboxamide |
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| PubChem CID | 134393480 |
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| Molecular Formula | C21H18ClF3N4O5S |
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| Molecular Weight | 530.91 g/mol |
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| Exact Mass | 530.06 |
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| IUPAC Name | N-(benzenesulfonyl)-2-chloro-6-[3-[2-hydroxy-2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]pyridine-3-carboxamide |
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| SMILES | O=C(NS(=O)(=O)c1ccccc1)c1ccc(-n2ccc(OCC(O)C3(C(F)(F)F)CC3)n2)nc1Cl |
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| InChI | InChI=1S/C21H18ClF3N4O5S/c22-18-14(19(31)28-35(32,33)13-4-2-1-3-5-13)6-7-16(26-18)29-11-8-17(27-29)34-12-15(30)20(9-10-20)21(23,24)25/h1-8,11,15,30H,9-10,12H2,(H,28,31) |
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| InChIKey | WCIIMMHWWXBVAP-UHFFFAOYSA-N |
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| XLogP | 3.12 |
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| TPSA | 123.41 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 35 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 530.91 |
| LogP ≤ 5 | 3.12 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 8 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of N-(benzenesulfonyl)-2-chloro-6-[3-[2-hydroxy-2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]pyridine-3-carboxamide?
The IUPAC name of N-(benzenesulfonyl)-2-chloro-6-[3-[2-hydroxy-2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]pyridine-3-carboxamide (CID 134393480) is N-(benzenesulfonyl)-2-chloro-6-[3-[2-hydroxy-2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]pyridine-3-carboxamide.
What is the SMILES notation for N-(benzenesulfonyl)-2-chloro-6-[3-[2-hydroxy-2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]pyridine-3-carboxamide?
The canonical SMILES for N-(benzenesulfonyl)-2-chloro-6-[3-[2-hydroxy-2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]pyridine-3-carboxamide is O=C(NS(=O)(=O)c1ccccc1)c1ccc(-n2ccc(OCC(O)C3(C(F)(F)F)CC3)n2)nc1Cl.
What is the InChIKey of N-(benzenesulfonyl)-2-chloro-6-[3-[2-hydroxy-2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]pyridine-3-carboxamide?
The InChIKey is WCIIMMHWWXBVAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18ClF3N4O5S/c22-18-14(19(31)28-35(32,33)13-4-2-1-3-5-13)6-7-16(26-18)29-11-8-17(27-29)34-12-15(30)20(9-10-20)21(23,24)25/h1-8,11,15,30H,9-10,12H2,(H,28,31).
What are the key properties of N-(benzenesulfonyl)-2-chloro-6-[3-[2-hydroxy-2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]pyridine-3-carboxamide?
N-(benzenesulfonyl)-2-chloro-6-[3-[2-hydroxy-2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]pyridine-3-carboxamide has a molecular weight of 530.91 g/mol, XLogP of 3.12, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(benzenesulfonyl)-2-chloro-6-[3-[2-hydroxy-2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]pyridine-3-carboxamide is sourced from PubChem (CID 134393480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).