About N-[2,4-difluoro-3-[[6-(2-fluoro-3-pyridinyl)-7-methoxyquinazolin-4-yl]amino]phenyl]benzenesulfonamide
N-[2,4-difluoro-3-[[6-(2-fluoro-3-pyridinyl)-7-methoxyquinazolin-4-yl]amino]phenyl]benzenesulfonamide (PubChem CID 118115632) has the molecular formula C26H18F3N5O3S
and a molecular weight of 537.52 g/mol. Its IUPAC name is N-[2,4-difluoro-3-[[6-(2-fluoro-3-pyridinyl)-7-methoxyquinazolin-4-yl]amino]phenyl]benzenesulfonamide.
Molecular Properties
| Compound Name | N-[2,4-difluoro-3-[[6-(2-fluoro-3-pyridinyl)-7-methoxyquinazolin-4-yl]amino]phenyl]benzenesulfonamide |
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| PubChem CID | 118115632 |
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| Molecular Formula | C26H18F3N5O3S |
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| Molecular Weight | 537.52 g/mol |
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| Exact Mass | 537.11 |
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| IUPAC Name | N-[2,4-difluoro-3-[[6-(2-fluoro-3-pyridinyl)-7-methoxyquinazolin-4-yl]amino]phenyl]benzenesulfonamide |
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| SMILES | COc1cc2ncnc(Nc3c(F)ccc(NS(=O)(=O)c4ccccc4)c3F)c2cc1-c1cccnc1F |
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| InChI | InChI=1S/C26H18F3N5O3S/c1-37-22-13-21-18(12-17(22)16-8-5-11-30-25(16)29)26(32-14-31-21)33-24-19(27)9-10-20(23(24)28)34-38(35,36)15-6-3-2-4-7-15/h2-14,34H,1H3,(H,31,32,33) |
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| InChIKey | LOWDCCWYAYZQIR-UHFFFAOYSA-N |
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| XLogP | 5.66 |
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| TPSA | 106.10 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 | 38 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 537.52 |
| LogP ≤ 5 | 5.66 |
| 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-[2,4-difluoro-3-[[6-(2-fluoro-3-pyridinyl)-7-methoxyquinazolin-4-yl]amino]phenyl]benzenesulfonamide?
The IUPAC name of N-[2,4-difluoro-3-[[6-(2-fluoro-3-pyridinyl)-7-methoxyquinazolin-4-yl]amino]phenyl]benzenesulfonamide (CID 118115632) is N-[2,4-difluoro-3-[[6-(2-fluoro-3-pyridinyl)-7-methoxyquinazolin-4-yl]amino]phenyl]benzenesulfonamide.
What is the SMILES notation for N-[2,4-difluoro-3-[[6-(2-fluoro-3-pyridinyl)-7-methoxyquinazolin-4-yl]amino]phenyl]benzenesulfonamide?
The canonical SMILES for N-[2,4-difluoro-3-[[6-(2-fluoro-3-pyridinyl)-7-methoxyquinazolin-4-yl]amino]phenyl]benzenesulfonamide is COc1cc2ncnc(Nc3c(F)ccc(NS(=O)(=O)c4ccccc4)c3F)c2cc1-c1cccnc1F.
What is the InChIKey of N-[2,4-difluoro-3-[[6-(2-fluoro-3-pyridinyl)-7-methoxyquinazolin-4-yl]amino]phenyl]benzenesulfonamide?
The InChIKey is LOWDCCWYAYZQIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H18F3N5O3S/c1-37-22-13-21-18(12-17(22)16-8-5-11-30-25(16)29)26(32-14-31-21)33-24-19(27)9-10-20(23(24)28)34-38(35,36)15-6-3-2-4-7-15/h2-14,34H,1H3,(H,31,32,33).
What are the key properties of N-[2,4-difluoro-3-[[6-(2-fluoro-3-pyridinyl)-7-methoxyquinazolin-4-yl]amino]phenyl]benzenesulfonamide?
N-[2,4-difluoro-3-[[6-(2-fluoro-3-pyridinyl)-7-methoxyquinazolin-4-yl]amino]phenyl]benzenesulfonamide has a molecular weight of 537.52 g/mol, XLogP of 5.66, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2,4-difluoro-3-[[6-(2-fluoro-3-pyridinyl)-7-methoxyquinazolin-4-yl]amino]phenyl]benzenesulfonamide is sourced from PubChem (CID 118115632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).