About N-[4-[(E)-2-[3-(1-chlorocyclopropyl)-2-methoxy-5-(2-oxo-1H-pyridin-3-yl)phenyl]ethenyl]phenyl]methanesulfonamide
N-[4-[(E)-2-[3-(1-chlorocyclopropyl)-2-methoxy-5-(2-oxo-1H-pyridin-3-yl)phenyl]ethenyl]phenyl]methanesulfonamide (PubChem CID 67070006) has the molecular formula C24H23ClN2O4S
and a molecular weight of 470.98 g/mol. Its IUPAC name is N-[4-[(E)-2-[3-(1-chlorocyclopropyl)-2-methoxy-5-(2-oxo-1H-pyridin-3-yl)phenyl]ethenyl]phenyl]methanesulfonamide.
Molecular Properties
| Compound Name | N-[4-[(E)-2-[3-(1-chlorocyclopropyl)-2-methoxy-5-(2-oxo-1H-pyridin-3-yl)phenyl]ethenyl]phenyl]methanesulfonamide |
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| PubChem CID | 67070006 |
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| Molecular Formula | C24H23ClN2O4S |
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| Molecular Weight | 470.98 g/mol |
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| Exact Mass | 470.11 |
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| IUPAC Name | N-[4-[(E)-2-[3-(1-chlorocyclopropyl)-2-methoxy-5-(2-oxo-1H-pyridin-3-yl)phenyl]ethenyl]phenyl]methanesulfonamide |
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| SMILES | COc1c(/C=C/c2ccc(NS(C)(=O)=O)cc2)cc(-c2ccc[nH]c2=O)cc1C1(Cl)CC1 |
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| InChI | InChI=1S/C24H23ClN2O4S/c1-31-22-17(8-5-16-6-9-19(10-7-16)27-32(2,29)30)14-18(15-21(22)24(25)11-12-24)20-4-3-13-26-23(20)28/h3-10,13-15,27H,11-12H2,1-2H3,(H,26,28)/b8-5+ |
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| InChIKey | ILMMVEMAIHKIAI-VMPITWQZSA-N |
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| XLogP | 4.82 |
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| TPSA | 88.26 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 4 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 32 |
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| Complexity | — |
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Lipinski Rule of Five
Passes Rule of Five
| Rule | Value |
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| MW ≤ 500 | 470.98 |
| LogP ≤ 5 | 4.82 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 4 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of N-[4-[(E)-2-[3-(1-chlorocyclopropyl)-2-methoxy-5-(2-oxo-1H-pyridin-3-yl)phenyl]ethenyl]phenyl]methanesulfonamide?
The IUPAC name of N-[4-[(E)-2-[3-(1-chlorocyclopropyl)-2-methoxy-5-(2-oxo-1H-pyridin-3-yl)phenyl]ethenyl]phenyl]methanesulfonamide (CID 67070006) is N-[4-[(E)-2-[3-(1-chlorocyclopropyl)-2-methoxy-5-(2-oxo-1H-pyridin-3-yl)phenyl]ethenyl]phenyl]methanesulfonamide.
What is the SMILES notation for N-[4-[(E)-2-[3-(1-chlorocyclopropyl)-2-methoxy-5-(2-oxo-1H-pyridin-3-yl)phenyl]ethenyl]phenyl]methanesulfonamide?
The canonical SMILES for N-[4-[(E)-2-[3-(1-chlorocyclopropyl)-2-methoxy-5-(2-oxo-1H-pyridin-3-yl)phenyl]ethenyl]phenyl]methanesulfonamide is COc1c(/C=C/c2ccc(NS(C)(=O)=O)cc2)cc(-c2ccc[nH]c2=O)cc1C1(Cl)CC1.
What is the InChIKey of N-[4-[(E)-2-[3-(1-chlorocyclopropyl)-2-methoxy-5-(2-oxo-1H-pyridin-3-yl)phenyl]ethenyl]phenyl]methanesulfonamide?
The InChIKey is ILMMVEMAIHKIAI-VMPITWQZSA-N. The full InChI is InChI=1S/C24H23ClN2O4S/c1-31-22-17(8-5-16-6-9-19(10-7-16)27-32(2,29)30)14-18(15-21(22)24(25)11-12-24)20-4-3-13-26-23(20)28/h3-10,13-15,27H,11-12H2,1-2H3,(H,26,28)/b8-5+.
What are the key properties of N-[4-[(E)-2-[3-(1-chlorocyclopropyl)-2-methoxy-5-(2-oxo-1H-pyridin-3-yl)phenyl]ethenyl]phenyl]methanesulfonamide?
N-[4-[(E)-2-[3-(1-chlorocyclopropyl)-2-methoxy-5-(2-oxo-1H-pyridin-3-yl)phenyl]ethenyl]phenyl]methanesulfonamide has a molecular weight of 470.98 g/mol, XLogP of 4.82, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(E)-2-[3-(1-chlorocyclopropyl)-2-methoxy-5-(2-oxo-1H-pyridin-3-yl)phenyl]ethenyl]phenyl]methanesulfonamide is sourced from PubChem (CID 67070006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).