About N-[4-[(E)-2-[3-tert-butyl-2-methoxy-5-(2-oxo-1H-pyridin-3-yl)phenyl]ethenyl]-3-(methoxymethyl)phenyl]methanesulfonamide
N-[4-[(E)-2-[3-tert-butyl-2-methoxy-5-(2-oxo-1H-pyridin-3-yl)phenyl]ethenyl]-3-(methoxymethyl)phenyl]methanesulfonamide (PubChem CID 67070259) has the molecular formula C27H32N2O5S
and a molecular weight of 496.63 g/mol. Its IUPAC name is N-[4-[(E)-2-[3-tert-butyl-2-methoxy-5-(2-oxo-1H-pyridin-3-yl)phenyl]ethenyl]-3-(methoxymethyl)phenyl]methanesulfonamide.
Molecular Properties
| Compound Name | N-[4-[(E)-2-[3-tert-butyl-2-methoxy-5-(2-oxo-1H-pyridin-3-yl)phenyl]ethenyl]-3-(methoxymethyl)phenyl]methanesulfonamide |
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| PubChem CID | 67070259 |
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| Molecular Formula | C27H32N2O5S |
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| Molecular Weight | 496.63 g/mol |
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| Exact Mass | 496.20 |
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| IUPAC Name | N-[4-[(E)-2-[3-tert-butyl-2-methoxy-5-(2-oxo-1H-pyridin-3-yl)phenyl]ethenyl]-3-(methoxymethyl)phenyl]methanesulfonamide |
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| SMILES | COCc1cc(NS(C)(=O)=O)ccc1/C=C/c1cc(-c2ccc[nH]c2=O)cc(C(C)(C)C)c1OC |
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| InChI | InChI=1S/C27H32N2O5S/c1-27(2,3)24-16-20(23-8-7-13-28-26(23)30)14-19(25(24)34-5)10-9-18-11-12-22(29-35(6,31)32)15-21(18)17-33-4/h7-16,29H,17H2,1-6H3,(H,28,30)/b10-9+ |
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| InChIKey | FYLRNCJMXHUULX-MDZDMXLPSA-N |
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| XLogP | 5.04 |
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| TPSA | 97.49 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 5 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 35 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 496.63 |
| LogP ≤ 5 | 5.04 |
| H-Bond Donors ≤ 5 | 2 |
| 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-[4-[(E)-2-[3-tert-butyl-2-methoxy-5-(2-oxo-1H-pyridin-3-yl)phenyl]ethenyl]-3-(methoxymethyl)phenyl]methanesulfonamide?
The IUPAC name of N-[4-[(E)-2-[3-tert-butyl-2-methoxy-5-(2-oxo-1H-pyridin-3-yl)phenyl]ethenyl]-3-(methoxymethyl)phenyl]methanesulfonamide (CID 67070259) is N-[4-[(E)-2-[3-tert-butyl-2-methoxy-5-(2-oxo-1H-pyridin-3-yl)phenyl]ethenyl]-3-(methoxymethyl)phenyl]methanesulfonamide.
What is the SMILES notation for N-[4-[(E)-2-[3-tert-butyl-2-methoxy-5-(2-oxo-1H-pyridin-3-yl)phenyl]ethenyl]-3-(methoxymethyl)phenyl]methanesulfonamide?
The canonical SMILES for N-[4-[(E)-2-[3-tert-butyl-2-methoxy-5-(2-oxo-1H-pyridin-3-yl)phenyl]ethenyl]-3-(methoxymethyl)phenyl]methanesulfonamide is COCc1cc(NS(C)(=O)=O)ccc1/C=C/c1cc(-c2ccc[nH]c2=O)cc(C(C)(C)C)c1OC.
What is the InChIKey of N-[4-[(E)-2-[3-tert-butyl-2-methoxy-5-(2-oxo-1H-pyridin-3-yl)phenyl]ethenyl]-3-(methoxymethyl)phenyl]methanesulfonamide?
The InChIKey is FYLRNCJMXHUULX-MDZDMXLPSA-N. The full InChI is InChI=1S/C27H32N2O5S/c1-27(2,3)24-16-20(23-8-7-13-28-26(23)30)14-19(25(24)34-5)10-9-18-11-12-22(29-35(6,31)32)15-21(18)17-33-4/h7-16,29H,17H2,1-6H3,(H,28,30)/b10-9+.
What are the key properties of N-[4-[(E)-2-[3-tert-butyl-2-methoxy-5-(2-oxo-1H-pyridin-3-yl)phenyl]ethenyl]-3-(methoxymethyl)phenyl]methanesulfonamide?
N-[4-[(E)-2-[3-tert-butyl-2-methoxy-5-(2-oxo-1H-pyridin-3-yl)phenyl]ethenyl]-3-(methoxymethyl)phenyl]methanesulfonamide has a molecular weight of 496.63 g/mol, XLogP of 5.04, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(E)-2-[3-tert-butyl-2-methoxy-5-(2-oxo-1H-pyridin-3-yl)phenyl]ethenyl]-3-(methoxymethyl)phenyl]methanesulfonamide is sourced from PubChem (CID 67070259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).