About 5-[[2-[[tert-butyl(methyl)amino]methyl]-6-fluorophenyl]methylamino]-N-(6-fluoro-2-pyridinyl)-6-methylpyridine-2-sulfonamide
5-[[2-[[tert-butyl(methyl)amino]methyl]-6-fluorophenyl]methylamino]-N-(6-fluoro-2-pyridinyl)-6-methylpyridine-2-sulfonamide (PubChem CID 146430436) has the molecular formula C24H29F2N5O2S
and a molecular weight of 489.59 g/mol. Its IUPAC name is 5-[[2-[[tert-butyl(methyl)amino]methyl]-6-fluorophenyl]methylamino]-N-(6-fluoro-2-pyridinyl)-6-methylpyridine-2-sulfonamide.
Molecular Properties
| Compound Name | 5-[[2-[[tert-butyl(methyl)amino]methyl]-6-fluorophenyl]methylamino]-N-(6-fluoro-2-pyridinyl)-6-methylpyridine-2-sulfonamide |
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| PubChem CID | 146430436 |
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| Molecular Formula | C24H29F2N5O2S |
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| Molecular Weight | 489.59 g/mol |
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| Exact Mass | 489.20 |
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| IUPAC Name | 5-[[2-[[tert-butyl(methyl)amino]methyl]-6-fluorophenyl]methylamino]-N-(6-fluoro-2-pyridinyl)-6-methylpyridine-2-sulfonamide |
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| SMILES | Cc1nc(S(=O)(=O)Nc2cccc(F)n2)ccc1NCc1c(F)cccc1CN(C)C(C)(C)C |
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| InChI | InChI=1S/C24H29F2N5O2S/c1-16-20(12-13-23(28-16)34(32,33)30-22-11-7-10-21(26)29-22)27-14-18-17(8-6-9-19(18)25)15-31(5)24(2,3)4/h6-13,27H,14-15H2,1-5H3,(H,29,30) |
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| InChIKey | CPMPQAUPQLESIG-UHFFFAOYSA-N |
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| XLogP | 4.71 |
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| TPSA | 87.22 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 34 |
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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 | 489.59 |
| LogP ≤ 5 | 4.71 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 6 |
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-[[2-[[tert-butyl(methyl)amino]methyl]-6-fluorophenyl]methylamino]-N-(6-fluoro-2-pyridinyl)-6-methylpyridine-2-sulfonamide?
The IUPAC name of 5-[[2-[[tert-butyl(methyl)amino]methyl]-6-fluorophenyl]methylamino]-N-(6-fluoro-2-pyridinyl)-6-methylpyridine-2-sulfonamide (CID 146430436) is 5-[[2-[[tert-butyl(methyl)amino]methyl]-6-fluorophenyl]methylamino]-N-(6-fluoro-2-pyridinyl)-6-methylpyridine-2-sulfonamide.
What is the SMILES notation for 5-[[2-[[tert-butyl(methyl)amino]methyl]-6-fluorophenyl]methylamino]-N-(6-fluoro-2-pyridinyl)-6-methylpyridine-2-sulfonamide?
The canonical SMILES for 5-[[2-[[tert-butyl(methyl)amino]methyl]-6-fluorophenyl]methylamino]-N-(6-fluoro-2-pyridinyl)-6-methylpyridine-2-sulfonamide is Cc1nc(S(=O)(=O)Nc2cccc(F)n2)ccc1NCc1c(F)cccc1CN(C)C(C)(C)C.
What is the InChIKey of 5-[[2-[[tert-butyl(methyl)amino]methyl]-6-fluorophenyl]methylamino]-N-(6-fluoro-2-pyridinyl)-6-methylpyridine-2-sulfonamide?
The InChIKey is CPMPQAUPQLESIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29F2N5O2S/c1-16-20(12-13-23(28-16)34(32,33)30-22-11-7-10-21(26)29-22)27-14-18-17(8-6-9-19(18)25)15-31(5)24(2,3)4/h6-13,27H,14-15H2,1-5H3,(H,29,30).
What are the key properties of 5-[[2-[[tert-butyl(methyl)amino]methyl]-6-fluorophenyl]methylamino]-N-(6-fluoro-2-pyridinyl)-6-methylpyridine-2-sulfonamide?
5-[[2-[[tert-butyl(methyl)amino]methyl]-6-fluorophenyl]methylamino]-N-(6-fluoro-2-pyridinyl)-6-methylpyridine-2-sulfonamide has a molecular weight of 489.59 g/mol, XLogP of 4.71, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[2-[[tert-butyl(methyl)amino]methyl]-6-fluorophenyl]methylamino]-N-(6-fluoro-2-pyridinyl)-6-methylpyridine-2-sulfonamide is sourced from PubChem (CID 146430436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).