About N-[2-chloro-4-ethyl-5-[2-[(2-methylpyrimidin-4-yl)amino]-4-pyridinyl]-3-pyridinyl]-2,4-difluorobenzenesulfonamide
N-[2-chloro-4-ethyl-5-[2-[(2-methylpyrimidin-4-yl)amino]-4-pyridinyl]-3-pyridinyl]-2,4-difluorobenzenesulfonamide (PubChem CID 118249421) has the molecular formula C23H19ClF2N6O2S
and a molecular weight of 516.96 g/mol. Its IUPAC name is N-[2-chloro-4-ethyl-5-[2-[(2-methylpyrimidin-4-yl)amino]-4-pyridinyl]-3-pyridinyl]-2,4-difluorobenzenesulfonamide.
Molecular Properties
| Compound Name | N-[2-chloro-4-ethyl-5-[2-[(2-methylpyrimidin-4-yl)amino]-4-pyridinyl]-3-pyridinyl]-2,4-difluorobenzenesulfonamide |
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| PubChem CID | 118249421 |
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| Molecular Formula | C23H19ClF2N6O2S |
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| Molecular Weight | 516.96 g/mol |
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| Exact Mass | 516.09 |
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| IUPAC Name | N-[2-chloro-4-ethyl-5-[2-[(2-methylpyrimidin-4-yl)amino]-4-pyridinyl]-3-pyridinyl]-2,4-difluorobenzenesulfonamide |
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| SMILES | CCc1c(-c2ccnc(Nc3ccnc(C)n3)c2)cnc(Cl)c1NS(=O)(=O)c1ccc(F)cc1F |
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| InChI | InChI=1S/C23H19ClF2N6O2S/c1-3-16-17(14-6-8-28-21(10-14)31-20-7-9-27-13(2)30-20)12-29-23(24)22(16)32-35(33,34)19-5-4-15(25)11-18(19)26/h4-12,32H,3H2,1-2H3,(H,27,28,30,31) |
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| InChIKey | MUCRRZXHWBDSMW-UHFFFAOYSA-N |
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| XLogP | 5.28 |
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| TPSA | 109.76 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 35 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 516.96 |
| LogP ≤ 5 | 5.28 |
| H-Bond Donors ≤ 5 | 2 |
| 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-[2-chloro-4-ethyl-5-[2-[(2-methylpyrimidin-4-yl)amino]-4-pyridinyl]-3-pyridinyl]-2,4-difluorobenzenesulfonamide?
The IUPAC name of N-[2-chloro-4-ethyl-5-[2-[(2-methylpyrimidin-4-yl)amino]-4-pyridinyl]-3-pyridinyl]-2,4-difluorobenzenesulfonamide (CID 118249421) is N-[2-chloro-4-ethyl-5-[2-[(2-methylpyrimidin-4-yl)amino]-4-pyridinyl]-3-pyridinyl]-2,4-difluorobenzenesulfonamide.
What is the SMILES notation for N-[2-chloro-4-ethyl-5-[2-[(2-methylpyrimidin-4-yl)amino]-4-pyridinyl]-3-pyridinyl]-2,4-difluorobenzenesulfonamide?
The canonical SMILES for N-[2-chloro-4-ethyl-5-[2-[(2-methylpyrimidin-4-yl)amino]-4-pyridinyl]-3-pyridinyl]-2,4-difluorobenzenesulfonamide is CCc1c(-c2ccnc(Nc3ccnc(C)n3)c2)cnc(Cl)c1NS(=O)(=O)c1ccc(F)cc1F.
What is the InChIKey of N-[2-chloro-4-ethyl-5-[2-[(2-methylpyrimidin-4-yl)amino]-4-pyridinyl]-3-pyridinyl]-2,4-difluorobenzenesulfonamide?
The InChIKey is MUCRRZXHWBDSMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19ClF2N6O2S/c1-3-16-17(14-6-8-28-21(10-14)31-20-7-9-27-13(2)30-20)12-29-23(24)22(16)32-35(33,34)19-5-4-15(25)11-18(19)26/h4-12,32H,3H2,1-2H3,(H,27,28,30,31).
What are the key properties of N-[2-chloro-4-ethyl-5-[2-[(2-methylpyrimidin-4-yl)amino]-4-pyridinyl]-3-pyridinyl]-2,4-difluorobenzenesulfonamide?
N-[2-chloro-4-ethyl-5-[2-[(2-methylpyrimidin-4-yl)amino]-4-pyridinyl]-3-pyridinyl]-2,4-difluorobenzenesulfonamide has a molecular weight of 516.96 g/mol, XLogP of 5.28, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-chloro-4-ethyl-5-[2-[(2-methylpyrimidin-4-yl)amino]-4-pyridinyl]-3-pyridinyl]-2,4-difluorobenzenesulfonamide is sourced from PubChem (CID 118249421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).