About [4-[2-[3-[1-(difluoromethyl)cyclopropyl]-2-methoxy-5-(2-oxo-1H-pyrazin-3-yl)phenyl]ethenyl]phenyl]methanesulfonamide
[4-[2-[3-[1-(difluoromethyl)cyclopropyl]-2-methoxy-5-(2-oxo-1H-pyrazin-3-yl)phenyl]ethenyl]phenyl]methanesulfonamide (PubChem CID 91444223) has the molecular formula C24H23F2N3O4S
and a molecular weight of 487.53 g/mol. Its IUPAC name is [4-[2-[3-[1-(difluoromethyl)cyclopropyl]-2-methoxy-5-(2-oxo-1H-pyrazin-3-yl)phenyl]ethenyl]phenyl]methanesulfonamide.
Molecular Properties
| Compound Name | [4-[2-[3-[1-(difluoromethyl)cyclopropyl]-2-methoxy-5-(2-oxo-1H-pyrazin-3-yl)phenyl]ethenyl]phenyl]methanesulfonamide |
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| PubChem CID | 91444223 |
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| Molecular Formula | C24H23F2N3O4S |
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| Molecular Weight | 487.53 g/mol |
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| Exact Mass | 487.14 |
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| IUPAC Name | [4-[2-[3-[1-(difluoromethyl)cyclopropyl]-2-methoxy-5-(2-oxo-1H-pyrazin-3-yl)phenyl]ethenyl]phenyl]methanesulfonamide |
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| SMILES | COc1c(C=Cc2ccc(CS(N)(=O)=O)cc2)cc(-c2ncc[nH]c2=O)cc1C1(C(F)F)CC1 |
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| InChI | InChI=1S/C24H23F2N3O4S/c1-33-21-17(7-6-15-2-4-16(5-3-15)14-34(27,31)32)12-18(20-22(30)29-11-10-28-20)13-19(21)24(8-9-24)23(25)26/h2-7,10-13,23H,8-9,14H2,1H3,(H,29,30)(H2,27,31,32) |
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| InChIKey | CESFQPRTKMMEBW-UHFFFAOYSA-N |
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| XLogP | 3.70 |
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| TPSA | 115.14 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 | 34 |
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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 | 487.53 |
| LogP ≤ 5 | 3.70 |
| 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 [4-[2-[3-[1-(difluoromethyl)cyclopropyl]-2-methoxy-5-(2-oxo-1H-pyrazin-3-yl)phenyl]ethenyl]phenyl]methanesulfonamide?
The IUPAC name of [4-[2-[3-[1-(difluoromethyl)cyclopropyl]-2-methoxy-5-(2-oxo-1H-pyrazin-3-yl)phenyl]ethenyl]phenyl]methanesulfonamide (CID 91444223) is [4-[2-[3-[1-(difluoromethyl)cyclopropyl]-2-methoxy-5-(2-oxo-1H-pyrazin-3-yl)phenyl]ethenyl]phenyl]methanesulfonamide.
What is the SMILES notation for [4-[2-[3-[1-(difluoromethyl)cyclopropyl]-2-methoxy-5-(2-oxo-1H-pyrazin-3-yl)phenyl]ethenyl]phenyl]methanesulfonamide?
The canonical SMILES for [4-[2-[3-[1-(difluoromethyl)cyclopropyl]-2-methoxy-5-(2-oxo-1H-pyrazin-3-yl)phenyl]ethenyl]phenyl]methanesulfonamide is COc1c(C=Cc2ccc(CS(N)(=O)=O)cc2)cc(-c2ncc[nH]c2=O)cc1C1(C(F)F)CC1.
What is the InChIKey of [4-[2-[3-[1-(difluoromethyl)cyclopropyl]-2-methoxy-5-(2-oxo-1H-pyrazin-3-yl)phenyl]ethenyl]phenyl]methanesulfonamide?
The InChIKey is CESFQPRTKMMEBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23F2N3O4S/c1-33-21-17(7-6-15-2-4-16(5-3-15)14-34(27,31)32)12-18(20-22(30)29-11-10-28-20)13-19(21)24(8-9-24)23(25)26/h2-7,10-13,23H,8-9,14H2,1H3,(H,29,30)(H2,27,31,32).
What are the key properties of [4-[2-[3-[1-(difluoromethyl)cyclopropyl]-2-methoxy-5-(2-oxo-1H-pyrazin-3-yl)phenyl]ethenyl]phenyl]methanesulfonamide?
[4-[2-[3-[1-(difluoromethyl)cyclopropyl]-2-methoxy-5-(2-oxo-1H-pyrazin-3-yl)phenyl]ethenyl]phenyl]methanesulfonamide has a molecular weight of 487.53 g/mol, XLogP of 3.70, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-[3-[1-(difluoromethyl)cyclopropyl]-2-methoxy-5-(2-oxo-1H-pyrazin-3-yl)phenyl]ethenyl]phenyl]methanesulfonamide is sourced from PubChem (CID 91444223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).