About N-[2-chloro-5-[2-[(5-cyano-6-methyl-2-pyridinyl)amino]-4-pyridinyl]-4-methyl-3-pyridinyl]-2,4-difluorobenzenesulfonamide
N-[2-chloro-5-[2-[(5-cyano-6-methyl-2-pyridinyl)amino]-4-pyridinyl]-4-methyl-3-pyridinyl]-2,4-difluorobenzenesulfonamide (PubChem CID 118249417) has the molecular formula C24H17ClF2N6O2S
and a molecular weight of 526.96 g/mol. Its IUPAC name is N-[2-chloro-5-[2-[(5-cyano-6-methyl-2-pyridinyl)amino]-4-pyridinyl]-4-methyl-3-pyridinyl]-2,4-difluorobenzenesulfonamide.
Molecular Properties
| Compound Name | N-[2-chloro-5-[2-[(5-cyano-6-methyl-2-pyridinyl)amino]-4-pyridinyl]-4-methyl-3-pyridinyl]-2,4-difluorobenzenesulfonamide |
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| PubChem CID | 118249417 |
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| Molecular Formula | C24H17ClF2N6O2S |
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| Molecular Weight | 526.96 g/mol |
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| Exact Mass | 526.08 |
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| IUPAC Name | N-[2-chloro-5-[2-[(5-cyano-6-methyl-2-pyridinyl)amino]-4-pyridinyl]-4-methyl-3-pyridinyl]-2,4-difluorobenzenesulfonamide |
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| SMILES | Cc1nc(Nc2cc(-c3cnc(Cl)c(NS(=O)(=O)c4ccc(F)cc4F)c3C)ccn2)ccc1C#N |
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| InChI | InChI=1S/C24H17ClF2N6O2S/c1-13-18(15-7-8-29-22(9-15)32-21-6-3-16(11-28)14(2)31-21)12-30-24(25)23(13)33-36(34,35)20-5-4-17(26)10-19(20)27/h3-10,12,33H,1-2H3,(H,29,31,32) |
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| InChIKey | AJQMERFSVLHYPS-UHFFFAOYSA-N |
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| XLogP | 5.50 |
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| TPSA | 120.66 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 6 |
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| Heavy Atoms | 36 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 526.96 |
| LogP ≤ 5 | 5.50 |
| 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-5-[2-[(5-cyano-6-methyl-2-pyridinyl)amino]-4-pyridinyl]-4-methyl-3-pyridinyl]-2,4-difluorobenzenesulfonamide?
The IUPAC name of N-[2-chloro-5-[2-[(5-cyano-6-methyl-2-pyridinyl)amino]-4-pyridinyl]-4-methyl-3-pyridinyl]-2,4-difluorobenzenesulfonamide (CID 118249417) is N-[2-chloro-5-[2-[(5-cyano-6-methyl-2-pyridinyl)amino]-4-pyridinyl]-4-methyl-3-pyridinyl]-2,4-difluorobenzenesulfonamide.
What is the SMILES notation for N-[2-chloro-5-[2-[(5-cyano-6-methyl-2-pyridinyl)amino]-4-pyridinyl]-4-methyl-3-pyridinyl]-2,4-difluorobenzenesulfonamide?
The canonical SMILES for N-[2-chloro-5-[2-[(5-cyano-6-methyl-2-pyridinyl)amino]-4-pyridinyl]-4-methyl-3-pyridinyl]-2,4-difluorobenzenesulfonamide is Cc1nc(Nc2cc(-c3cnc(Cl)c(NS(=O)(=O)c4ccc(F)cc4F)c3C)ccn2)ccc1C#N.
What is the InChIKey of N-[2-chloro-5-[2-[(5-cyano-6-methyl-2-pyridinyl)amino]-4-pyridinyl]-4-methyl-3-pyridinyl]-2,4-difluorobenzenesulfonamide?
The InChIKey is AJQMERFSVLHYPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17ClF2N6O2S/c1-13-18(15-7-8-29-22(9-15)32-21-6-3-16(11-28)14(2)31-21)12-30-24(25)23(13)33-36(34,35)20-5-4-17(26)10-19(20)27/h3-10,12,33H,1-2H3,(H,29,31,32).
What are the key properties of N-[2-chloro-5-[2-[(5-cyano-6-methyl-2-pyridinyl)amino]-4-pyridinyl]-4-methyl-3-pyridinyl]-2,4-difluorobenzenesulfonamide?
N-[2-chloro-5-[2-[(5-cyano-6-methyl-2-pyridinyl)amino]-4-pyridinyl]-4-methyl-3-pyridinyl]-2,4-difluorobenzenesulfonamide has a molecular weight of 526.96 g/mol, XLogP of 5.50, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-chloro-5-[2-[(5-cyano-6-methyl-2-pyridinyl)amino]-4-pyridinyl]-4-methyl-3-pyridinyl]-2,4-difluorobenzenesulfonamide is sourced from PubChem (CID 118249417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).