About 3-[(1R)-1-[3-[(tert-butylamino)methyl]phenyl]ethyl]-5-fluoro-N-(6-fluoro-2-pyridinyl)-2-oxo-1,3-benzoxazole-6-sulfonamide
3-[(1R)-1-[3-[(tert-butylamino)methyl]phenyl]ethyl]-5-fluoro-N-(6-fluoro-2-pyridinyl)-2-oxo-1,3-benzoxazole-6-sulfonamide (PubChem CID 74221609) has the molecular formula C25H26F2N4O4S
and a molecular weight of 516.57 g/mol. Its IUPAC name is 3-[(1R)-1-[3-[(tert-butylamino)methyl]phenyl]ethyl]-5-fluoro-N-(6-fluoro-2-pyridinyl)-2-oxo-1,3-benzoxazole-6-sulfonamide.
Molecular Properties
| Compound Name | 3-[(1R)-1-[3-[(tert-butylamino)methyl]phenyl]ethyl]-5-fluoro-N-(6-fluoro-2-pyridinyl)-2-oxo-1,3-benzoxazole-6-sulfonamide |
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| PubChem CID | 74221609 |
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| Molecular Formula | C25H26F2N4O4S |
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| Molecular Weight | 516.57 g/mol |
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| Exact Mass | 516.16 |
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| IUPAC Name | 3-[(1R)-1-[3-[(tert-butylamino)methyl]phenyl]ethyl]-5-fluoro-N-(6-fluoro-2-pyridinyl)-2-oxo-1,3-benzoxazole-6-sulfonamide |
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| SMILES | C[C@H](c1cccc(CNC(C)(C)C)c1)n1c(=O)oc2cc(S(=O)(=O)Nc3cccc(F)n3)c(F)cc21 |
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| InChI | InChI=1S/C25H26F2N4O4S/c1-15(17-8-5-7-16(11-17)14-28-25(2,3)4)31-19-12-18(26)21(13-20(19)35-24(31)32)36(33,34)30-23-10-6-9-22(27)29-23/h5-13,15,28H,14H2,1-4H3,(H,29,30)/t15-/m1/s1 |
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| InChIKey | QWPYLMQCJFFEBQ-OAHLLOKOSA-N |
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| XLogP | 4.57 |
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| TPSA | 106.23 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 | 36 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 516.57 |
| LogP ≤ 5 | 4.57 |
| 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 3-[(1R)-1-[3-[(tert-butylamino)methyl]phenyl]ethyl]-5-fluoro-N-(6-fluoro-2-pyridinyl)-2-oxo-1,3-benzoxazole-6-sulfonamide?
The IUPAC name of 3-[(1R)-1-[3-[(tert-butylamino)methyl]phenyl]ethyl]-5-fluoro-N-(6-fluoro-2-pyridinyl)-2-oxo-1,3-benzoxazole-6-sulfonamide (CID 74221609) is 3-[(1R)-1-[3-[(tert-butylamino)methyl]phenyl]ethyl]-5-fluoro-N-(6-fluoro-2-pyridinyl)-2-oxo-1,3-benzoxazole-6-sulfonamide.
What is the SMILES notation for 3-[(1R)-1-[3-[(tert-butylamino)methyl]phenyl]ethyl]-5-fluoro-N-(6-fluoro-2-pyridinyl)-2-oxo-1,3-benzoxazole-6-sulfonamide?
The canonical SMILES for 3-[(1R)-1-[3-[(tert-butylamino)methyl]phenyl]ethyl]-5-fluoro-N-(6-fluoro-2-pyridinyl)-2-oxo-1,3-benzoxazole-6-sulfonamide is C[C@H](c1cccc(CNC(C)(C)C)c1)n1c(=O)oc2cc(S(=O)(=O)Nc3cccc(F)n3)c(F)cc21.
What is the InChIKey of 3-[(1R)-1-[3-[(tert-butylamino)methyl]phenyl]ethyl]-5-fluoro-N-(6-fluoro-2-pyridinyl)-2-oxo-1,3-benzoxazole-6-sulfonamide?
The InChIKey is QWPYLMQCJFFEBQ-OAHLLOKOSA-N. The full InChI is InChI=1S/C25H26F2N4O4S/c1-15(17-8-5-7-16(11-17)14-28-25(2,3)4)31-19-12-18(26)21(13-20(19)35-24(31)32)36(33,34)30-23-10-6-9-22(27)29-23/h5-13,15,28H,14H2,1-4H3,(H,29,30)/t15-/m1/s1.
What are the key properties of 3-[(1R)-1-[3-[(tert-butylamino)methyl]phenyl]ethyl]-5-fluoro-N-(6-fluoro-2-pyridinyl)-2-oxo-1,3-benzoxazole-6-sulfonamide?
3-[(1R)-1-[3-[(tert-butylamino)methyl]phenyl]ethyl]-5-fluoro-N-(6-fluoro-2-pyridinyl)-2-oxo-1,3-benzoxazole-6-sulfonamide has a molecular weight of 516.57 g/mol, XLogP of 4.57, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1R)-1-[3-[(tert-butylamino)methyl]phenyl]ethyl]-5-fluoro-N-(6-fluoro-2-pyridinyl)-2-oxo-1,3-benzoxazole-6-sulfonamide is sourced from PubChem (CID 74221609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).