About 3-chloro-N-(5-chloro-6-fluoro-2-pyridinyl)-4-[3-[(dimethylamino)methyl]pyrrolidin-1-yl]-2,6-difluorobenzenesulfonamide
3-chloro-N-(5-chloro-6-fluoro-2-pyridinyl)-4-[3-[(dimethylamino)methyl]pyrrolidin-1-yl]-2,6-difluorobenzenesulfonamide (PubChem CID 177006079) has the molecular formula C18H19Cl2F3N4O2S
and a molecular weight of 483.34 g/mol. Its IUPAC name is 3-chloro-N-(5-chloro-6-fluoro-2-pyridinyl)-4-[3-[(dimethylamino)methyl]pyrrolidin-1-yl]-2,6-difluorobenzenesulfonamide.
Molecular Properties
| Compound Name | 3-chloro-N-(5-chloro-6-fluoro-2-pyridinyl)-4-[3-[(dimethylamino)methyl]pyrrolidin-1-yl]-2,6-difluorobenzenesulfonamide |
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| PubChem CID | 177006079 |
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| Molecular Formula | C18H19Cl2F3N4O2S |
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| Molecular Weight | 483.34 g/mol |
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| Exact Mass | 482.06 |
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| IUPAC Name | 3-chloro-N-(5-chloro-6-fluoro-2-pyridinyl)-4-[3-[(dimethylamino)methyl]pyrrolidin-1-yl]-2,6-difluorobenzenesulfonamide |
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| SMILES | CN(C)CC1CCN(c2cc(F)c(S(=O)(=O)Nc3ccc(Cl)c(F)n3)c(F)c2Cl)C1 |
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| InChI | InChI=1S/C18H19Cl2F3N4O2S/c1-26(2)8-10-5-6-27(9-10)13-7-12(21)17(16(22)15(13)20)30(28,29)25-14-4-3-11(19)18(23)24-14/h3-4,7,10H,5-6,8-9H2,1-2H3,(H,24,25) |
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| InChIKey | GHRNDZFCUBGCAH-UHFFFAOYSA-N |
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| XLogP | 3.99 |
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| TPSA | 65.54 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 5 |
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| Rotatable Bonds | 6 |
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| Heavy Atoms | 30 |
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| Complexity | — |
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Lipinski Rule of Five
Passes Rule of Five
| Rule | Value |
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| MW ≤ 500 | 483.34 |
| LogP ≤ 5 | 3.99 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 5 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 3-chloro-N-(5-chloro-6-fluoro-2-pyridinyl)-4-[3-[(dimethylamino)methyl]pyrrolidin-1-yl]-2,6-difluorobenzenesulfonamide?
The IUPAC name of 3-chloro-N-(5-chloro-6-fluoro-2-pyridinyl)-4-[3-[(dimethylamino)methyl]pyrrolidin-1-yl]-2,6-difluorobenzenesulfonamide (CID 177006079) is 3-chloro-N-(5-chloro-6-fluoro-2-pyridinyl)-4-[3-[(dimethylamino)methyl]pyrrolidin-1-yl]-2,6-difluorobenzenesulfonamide.
What is the SMILES notation for 3-chloro-N-(5-chloro-6-fluoro-2-pyridinyl)-4-[3-[(dimethylamino)methyl]pyrrolidin-1-yl]-2,6-difluorobenzenesulfonamide?
The canonical SMILES for 3-chloro-N-(5-chloro-6-fluoro-2-pyridinyl)-4-[3-[(dimethylamino)methyl]pyrrolidin-1-yl]-2,6-difluorobenzenesulfonamide is CN(C)CC1CCN(c2cc(F)c(S(=O)(=O)Nc3ccc(Cl)c(F)n3)c(F)c2Cl)C1.
What is the InChIKey of 3-chloro-N-(5-chloro-6-fluoro-2-pyridinyl)-4-[3-[(dimethylamino)methyl]pyrrolidin-1-yl]-2,6-difluorobenzenesulfonamide?
The InChIKey is GHRNDZFCUBGCAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19Cl2F3N4O2S/c1-26(2)8-10-5-6-27(9-10)13-7-12(21)17(16(22)15(13)20)30(28,29)25-14-4-3-11(19)18(23)24-14/h3-4,7,10H,5-6,8-9H2,1-2H3,(H,24,25).
What are the key properties of 3-chloro-N-(5-chloro-6-fluoro-2-pyridinyl)-4-[3-[(dimethylamino)methyl]pyrrolidin-1-yl]-2,6-difluorobenzenesulfonamide?
3-chloro-N-(5-chloro-6-fluoro-2-pyridinyl)-4-[3-[(dimethylamino)methyl]pyrrolidin-1-yl]-2,6-difluorobenzenesulfonamide has a molecular weight of 483.34 g/mol, XLogP of 3.99, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-(5-chloro-6-fluoro-2-pyridinyl)-4-[3-[(dimethylamino)methyl]pyrrolidin-1-yl]-2,6-difluorobenzenesulfonamide is sourced from PubChem (CID 177006079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).