About 5-chloro-4-[[6-chloro-2-[3-(methylamino)pyrrolidin-1-yl]-3-pyridinyl]amino]-2-fluoro-N-(1,3-thiazol-4-yl)benzenesulfonamide
5-chloro-4-[[6-chloro-2-[3-(methylamino)pyrrolidin-1-yl]-3-pyridinyl]amino]-2-fluoro-N-(1,3-thiazol-4-yl)benzenesulfonamide (PubChem CID 129135213) has the molecular formula C19H19Cl2FN6O2S2
and a molecular weight of 517.44 g/mol. Its IUPAC name is 5-chloro-4-[[6-chloro-2-[3-(methylamino)pyrrolidin-1-yl]-3-pyridinyl]amino]-2-fluoro-N-(1,3-thiazol-4-yl)benzenesulfonamide.
Molecular Properties
| Compound Name | 5-chloro-4-[[6-chloro-2-[3-(methylamino)pyrrolidin-1-yl]-3-pyridinyl]amino]-2-fluoro-N-(1,3-thiazol-4-yl)benzenesulfonamide |
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| PubChem CID | 129135213 |
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| Molecular Formula | C19H19Cl2FN6O2S2 |
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| Molecular Weight | 517.44 g/mol |
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| Exact Mass | 516.04 |
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| IUPAC Name | 5-chloro-4-[[6-chloro-2-[3-(methylamino)pyrrolidin-1-yl]-3-pyridinyl]amino]-2-fluoro-N-(1,3-thiazol-4-yl)benzenesulfonamide |
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| SMILES | CNC1CCN(c2nc(Cl)ccc2Nc2cc(F)c(S(=O)(=O)Nc3cscn3)cc2Cl)C1 |
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| InChI | InChI=1S/C19H19Cl2FN6O2S2/c1-23-11-4-5-28(8-11)19-14(2-3-17(21)26-19)25-15-7-13(22)16(6-12(15)20)32(29,30)27-18-9-31-10-24-18/h2-3,6-7,9-11,23,25,27H,4-5,8H2,1H3 |
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| InChIKey | FFUKZEKNPKPUOG-UHFFFAOYSA-N |
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| XLogP | 4.33 |
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| TPSA | 99.25 Ų |
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| H-Bond Donors | 3 |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 32 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 517.44 |
| LogP ≤ 5 | 4.33 |
| H-Bond Donors ≤ 5 | 3 |
| 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 5-chloro-4-[[6-chloro-2-[3-(methylamino)pyrrolidin-1-yl]-3-pyridinyl]amino]-2-fluoro-N-(1,3-thiazol-4-yl)benzenesulfonamide?
The IUPAC name of 5-chloro-4-[[6-chloro-2-[3-(methylamino)pyrrolidin-1-yl]-3-pyridinyl]amino]-2-fluoro-N-(1,3-thiazol-4-yl)benzenesulfonamide (CID 129135213) is 5-chloro-4-[[6-chloro-2-[3-(methylamino)pyrrolidin-1-yl]-3-pyridinyl]amino]-2-fluoro-N-(1,3-thiazol-4-yl)benzenesulfonamide.
What is the SMILES notation for 5-chloro-4-[[6-chloro-2-[3-(methylamino)pyrrolidin-1-yl]-3-pyridinyl]amino]-2-fluoro-N-(1,3-thiazol-4-yl)benzenesulfonamide?
The canonical SMILES for 5-chloro-4-[[6-chloro-2-[3-(methylamino)pyrrolidin-1-yl]-3-pyridinyl]amino]-2-fluoro-N-(1,3-thiazol-4-yl)benzenesulfonamide is CNC1CCN(c2nc(Cl)ccc2Nc2cc(F)c(S(=O)(=O)Nc3cscn3)cc2Cl)C1.
What is the InChIKey of 5-chloro-4-[[6-chloro-2-[3-(methylamino)pyrrolidin-1-yl]-3-pyridinyl]amino]-2-fluoro-N-(1,3-thiazol-4-yl)benzenesulfonamide?
The InChIKey is FFUKZEKNPKPUOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19Cl2FN6O2S2/c1-23-11-4-5-28(8-11)19-14(2-3-17(21)26-19)25-15-7-13(22)16(6-12(15)20)32(29,30)27-18-9-31-10-24-18/h2-3,6-7,9-11,23,25,27H,4-5,8H2,1H3.
What are the key properties of 5-chloro-4-[[6-chloro-2-[3-(methylamino)pyrrolidin-1-yl]-3-pyridinyl]amino]-2-fluoro-N-(1,3-thiazol-4-yl)benzenesulfonamide?
5-chloro-4-[[6-chloro-2-[3-(methylamino)pyrrolidin-1-yl]-3-pyridinyl]amino]-2-fluoro-N-(1,3-thiazol-4-yl)benzenesulfonamide has a molecular weight of 517.44 g/mol, XLogP of 4.33, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-4-[[6-chloro-2-[3-(methylamino)pyrrolidin-1-yl]-3-pyridinyl]amino]-2-fluoro-N-(1,3-thiazol-4-yl)benzenesulfonamide is sourced from PubChem (CID 129135213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).