About N-[2-acetyl-4-[5-[(2,6-difluorophenyl)sulfonylamino]-6-methoxy-3-pyridinyl]phenyl]-N'-(2-methyl-3-oxobutyl)methanimidamide
N-[2-acetyl-4-[5-[(2,6-difluorophenyl)sulfonylamino]-6-methoxy-3-pyridinyl]phenyl]-N'-(2-methyl-3-oxobutyl)methanimidamide (PubChem CID 163509324) has the molecular formula C26H26F2N4O5S
and a molecular weight of 544.58 g/mol. Its IUPAC name is N-[2-acetyl-4-[5-[(2,6-difluorophenyl)sulfonylamino]-6-methoxy-3-pyridinyl]phenyl]-N'-(2-methyl-3-oxobutyl)methanimidamide.
Molecular Properties
| Compound Name | N-[2-acetyl-4-[5-[(2,6-difluorophenyl)sulfonylamino]-6-methoxy-3-pyridinyl]phenyl]-N'-(2-methyl-3-oxobutyl)methanimidamide |
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| PubChem CID | 163509324 |
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| Molecular Formula | C26H26F2N4O5S |
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| Molecular Weight | 544.58 g/mol |
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| Exact Mass | 544.16 |
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| IUPAC Name | N-[2-acetyl-4-[5-[(2,6-difluorophenyl)sulfonylamino]-6-methoxy-3-pyridinyl]phenyl]-N'-(2-methyl-3-oxobutyl)methanimidamide |
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| SMILES | COc1ncc(-c2ccc(N/C=N/CC(C)C(C)=O)c(C(C)=O)c2)cc1NS(=O)(=O)c1c(F)cccc1F |
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| InChI | InChI=1S/C26H26F2N4O5S/c1-15(16(2)33)12-29-14-31-23-9-8-18(10-20(23)17(3)34)19-11-24(26(37-4)30-13-19)32-38(35,36)25-21(27)6-5-7-22(25)28/h5-11,13-15,32H,12H2,1-4H3,(H,29,31) |
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| InChIKey | DBIALUNSXPGVNR-UHFFFAOYSA-N |
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| XLogP | 4.70 |
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| TPSA | 126.82 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 11 |
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| Heavy Atoms | 38 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 544.58 |
| LogP ≤ 5 | 4.70 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 7 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of N-[2-acetyl-4-[5-[(2,6-difluorophenyl)sulfonylamino]-6-methoxy-3-pyridinyl]phenyl]-N'-(2-methyl-3-oxobutyl)methanimidamide?
The IUPAC name of N-[2-acetyl-4-[5-[(2,6-difluorophenyl)sulfonylamino]-6-methoxy-3-pyridinyl]phenyl]-N'-(2-methyl-3-oxobutyl)methanimidamide (CID 163509324) is N-[2-acetyl-4-[5-[(2,6-difluorophenyl)sulfonylamino]-6-methoxy-3-pyridinyl]phenyl]-N'-(2-methyl-3-oxobutyl)methanimidamide.
What is the SMILES notation for N-[2-acetyl-4-[5-[(2,6-difluorophenyl)sulfonylamino]-6-methoxy-3-pyridinyl]phenyl]-N'-(2-methyl-3-oxobutyl)methanimidamide?
The canonical SMILES for N-[2-acetyl-4-[5-[(2,6-difluorophenyl)sulfonylamino]-6-methoxy-3-pyridinyl]phenyl]-N'-(2-methyl-3-oxobutyl)methanimidamide is COc1ncc(-c2ccc(N/C=N/CC(C)C(C)=O)c(C(C)=O)c2)cc1NS(=O)(=O)c1c(F)cccc1F.
What is the InChIKey of N-[2-acetyl-4-[5-[(2,6-difluorophenyl)sulfonylamino]-6-methoxy-3-pyridinyl]phenyl]-N'-(2-methyl-3-oxobutyl)methanimidamide?
The InChIKey is DBIALUNSXPGVNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26F2N4O5S/c1-15(16(2)33)12-29-14-31-23-9-8-18(10-20(23)17(3)34)19-11-24(26(37-4)30-13-19)32-38(35,36)25-21(27)6-5-7-22(25)28/h5-11,13-15,32H,12H2,1-4H3,(H,29,31).
What are the key properties of N-[2-acetyl-4-[5-[(2,6-difluorophenyl)sulfonylamino]-6-methoxy-3-pyridinyl]phenyl]-N'-(2-methyl-3-oxobutyl)methanimidamide?
N-[2-acetyl-4-[5-[(2,6-difluorophenyl)sulfonylamino]-6-methoxy-3-pyridinyl]phenyl]-N'-(2-methyl-3-oxobutyl)methanimidamide has a molecular weight of 544.58 g/mol, XLogP of 4.70, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-acetyl-4-[5-[(2,6-difluorophenyl)sulfonylamino]-6-methoxy-3-pyridinyl]phenyl]-N'-(2-methyl-3-oxobutyl)methanimidamide is sourced from PubChem (CID 163509324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).