About N-(benzenesulfonyl)-2-chloro-6-[3-[2-[1-(trifluoromethyl)cyclopropyl]propoxy]pyrazol-1-yl]pyridine-3-carboxamide
N-(benzenesulfonyl)-2-chloro-6-[3-[2-[1-(trifluoromethyl)cyclopropyl]propoxy]pyrazol-1-yl]pyridine-3-carboxamide (PubChem CID 134393589) has the molecular formula C22H20ClF3N4O4S
and a molecular weight of 528.94 g/mol. Its IUPAC name is N-(benzenesulfonyl)-2-chloro-6-[3-[2-[1-(trifluoromethyl)cyclopropyl]propoxy]pyrazol-1-yl]pyridine-3-carboxamide.
Molecular Properties
| Compound Name | N-(benzenesulfonyl)-2-chloro-6-[3-[2-[1-(trifluoromethyl)cyclopropyl]propoxy]pyrazol-1-yl]pyridine-3-carboxamide |
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| PubChem CID | 134393589 |
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| Molecular Formula | C22H20ClF3N4O4S |
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| Molecular Weight | 528.94 g/mol |
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| Exact Mass | 528.08 |
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| IUPAC Name | N-(benzenesulfonyl)-2-chloro-6-[3-[2-[1-(trifluoromethyl)cyclopropyl]propoxy]pyrazol-1-yl]pyridine-3-carboxamide |
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| SMILES | CC(COc1ccn(-c2ccc(C(=O)NS(=O)(=O)c3ccccc3)c(Cl)n2)n1)C1(C(F)(F)F)CC1 |
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| InChI | InChI=1S/C22H20ClF3N4O4S/c1-14(21(10-11-21)22(24,25)26)13-34-18-9-12-30(28-18)17-8-7-16(19(23)27-17)20(31)29-35(32,33)15-5-3-2-4-6-15/h2-9,12,14H,10-11,13H2,1H3,(H,29,31) |
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| InChIKey | OYKBELIIDHXUOU-UHFFFAOYSA-N |
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| XLogP | 4.40 |
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| TPSA | 103.18 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 7 |
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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 | 528.94 |
| LogP ≤ 5 | 4.40 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 7 |
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-[1-(trifluoromethyl)cyclopropyl]propoxy]pyrazol-1-yl]pyridine-3-carboxamide?
The IUPAC name of N-(benzenesulfonyl)-2-chloro-6-[3-[2-[1-(trifluoromethyl)cyclopropyl]propoxy]pyrazol-1-yl]pyridine-3-carboxamide (CID 134393589) is N-(benzenesulfonyl)-2-chloro-6-[3-[2-[1-(trifluoromethyl)cyclopropyl]propoxy]pyrazol-1-yl]pyridine-3-carboxamide.
What is the SMILES notation for N-(benzenesulfonyl)-2-chloro-6-[3-[2-[1-(trifluoromethyl)cyclopropyl]propoxy]pyrazol-1-yl]pyridine-3-carboxamide?
The canonical SMILES for N-(benzenesulfonyl)-2-chloro-6-[3-[2-[1-(trifluoromethyl)cyclopropyl]propoxy]pyrazol-1-yl]pyridine-3-carboxamide is CC(COc1ccn(-c2ccc(C(=O)NS(=O)(=O)c3ccccc3)c(Cl)n2)n1)C1(C(F)(F)F)CC1.
What is the InChIKey of N-(benzenesulfonyl)-2-chloro-6-[3-[2-[1-(trifluoromethyl)cyclopropyl]propoxy]pyrazol-1-yl]pyridine-3-carboxamide?
The InChIKey is OYKBELIIDHXUOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20ClF3N4O4S/c1-14(21(10-11-21)22(24,25)26)13-34-18-9-12-30(28-18)17-8-7-16(19(23)27-17)20(31)29-35(32,33)15-5-3-2-4-6-15/h2-9,12,14H,10-11,13H2,1H3,(H,29,31).
What are the key properties of N-(benzenesulfonyl)-2-chloro-6-[3-[2-[1-(trifluoromethyl)cyclopropyl]propoxy]pyrazol-1-yl]pyridine-3-carboxamide?
N-(benzenesulfonyl)-2-chloro-6-[3-[2-[1-(trifluoromethyl)cyclopropyl]propoxy]pyrazol-1-yl]pyridine-3-carboxamide has a molecular weight of 528.94 g/mol, XLogP of 4.40, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(benzenesulfonyl)-2-chloro-6-[3-[2-[1-(trifluoromethyl)cyclopropyl]propoxy]pyrazol-1-yl]pyridine-3-carboxamide is sourced from PubChem (CID 134393589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).