About N-[[2-[(E)-2-[3-tert-butyl-2-methoxy-5-(2-oxo-1H-pyridin-3-yl)phenyl]ethenyl]-5-(methanesulfonamido)phenyl]methyl]acetamide
N-[[2-[(E)-2-[3-tert-butyl-2-methoxy-5-(2-oxo-1H-pyridin-3-yl)phenyl]ethenyl]-5-(methanesulfonamido)phenyl]methyl]acetamide (PubChem CID 67069968) has the molecular formula C28H33N3O5S
and a molecular weight of 523.66 g/mol. Its IUPAC name is N-[[2-[(E)-2-[3-tert-butyl-2-methoxy-5-(2-oxo-1H-pyridin-3-yl)phenyl]ethenyl]-5-(methanesulfonamido)phenyl]methyl]acetamide.
Molecular Properties
| Compound Name | N-[[2-[(E)-2-[3-tert-butyl-2-methoxy-5-(2-oxo-1H-pyridin-3-yl)phenyl]ethenyl]-5-(methanesulfonamido)phenyl]methyl]acetamide |
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| PubChem CID | 67069968 |
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| Molecular Formula | C28H33N3O5S |
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| Molecular Weight | 523.66 g/mol |
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| Exact Mass | 523.21 |
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| IUPAC Name | N-[[2-[(E)-2-[3-tert-butyl-2-methoxy-5-(2-oxo-1H-pyridin-3-yl)phenyl]ethenyl]-5-(methanesulfonamido)phenyl]methyl]acetamide |
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| SMILES | COc1c(/C=C/c2ccc(NS(C)(=O)=O)cc2CNC(C)=O)cc(-c2ccc[nH]c2=O)cc1C(C)(C)C |
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| InChI | InChI=1S/C28H33N3O5S/c1-18(32)30-17-22-15-23(31-37(6,34)35)12-11-19(22)9-10-20-14-21(24-8-7-13-29-27(24)33)16-25(26(20)36-5)28(2,3)4/h7-16,31H,17H2,1-6H3,(H,29,33)(H,30,32)/b10-9+ |
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| InChIKey | QBFMGAMLUWNNCX-MDZDMXLPSA-N |
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| XLogP | 4.53 |
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| TPSA | 117.36 Ų |
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| H-Bond Donors | 3 |
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| H-Bond Acceptors | 5 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 37 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 523.66 |
| LogP ≤ 5 | 4.53 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 5 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'stilbene', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of N-[[2-[(E)-2-[3-tert-butyl-2-methoxy-5-(2-oxo-1H-pyridin-3-yl)phenyl]ethenyl]-5-(methanesulfonamido)phenyl]methyl]acetamide?
The IUPAC name of N-[[2-[(E)-2-[3-tert-butyl-2-methoxy-5-(2-oxo-1H-pyridin-3-yl)phenyl]ethenyl]-5-(methanesulfonamido)phenyl]methyl]acetamide (CID 67069968) is N-[[2-[(E)-2-[3-tert-butyl-2-methoxy-5-(2-oxo-1H-pyridin-3-yl)phenyl]ethenyl]-5-(methanesulfonamido)phenyl]methyl]acetamide.
What is the SMILES notation for N-[[2-[(E)-2-[3-tert-butyl-2-methoxy-5-(2-oxo-1H-pyridin-3-yl)phenyl]ethenyl]-5-(methanesulfonamido)phenyl]methyl]acetamide?
The canonical SMILES for N-[[2-[(E)-2-[3-tert-butyl-2-methoxy-5-(2-oxo-1H-pyridin-3-yl)phenyl]ethenyl]-5-(methanesulfonamido)phenyl]methyl]acetamide is COc1c(/C=C/c2ccc(NS(C)(=O)=O)cc2CNC(C)=O)cc(-c2ccc[nH]c2=O)cc1C(C)(C)C.
What is the InChIKey of N-[[2-[(E)-2-[3-tert-butyl-2-methoxy-5-(2-oxo-1H-pyridin-3-yl)phenyl]ethenyl]-5-(methanesulfonamido)phenyl]methyl]acetamide?
The InChIKey is QBFMGAMLUWNNCX-MDZDMXLPSA-N. The full InChI is InChI=1S/C28H33N3O5S/c1-18(32)30-17-22-15-23(31-37(6,34)35)12-11-19(22)9-10-20-14-21(24-8-7-13-29-27(24)33)16-25(26(20)36-5)28(2,3)4/h7-16,31H,17H2,1-6H3,(H,29,33)(H,30,32)/b10-9+.
What are the key properties of N-[[2-[(E)-2-[3-tert-butyl-2-methoxy-5-(2-oxo-1H-pyridin-3-yl)phenyl]ethenyl]-5-(methanesulfonamido)phenyl]methyl]acetamide?
N-[[2-[(E)-2-[3-tert-butyl-2-methoxy-5-(2-oxo-1H-pyridin-3-yl)phenyl]ethenyl]-5-(methanesulfonamido)phenyl]methyl]acetamide has a molecular weight of 523.66 g/mol, XLogP of 4.53, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-[(E)-2-[3-tert-butyl-2-methoxy-5-(2-oxo-1H-pyridin-3-yl)phenyl]ethenyl]-5-(methanesulfonamido)phenyl]methyl]acetamide is sourced from PubChem (CID 67069968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).