About N-[4-[2-[3-tert-butyl-5-(5-fluoro-2-methoxy-3-pyridinyl)-2-methoxyphenyl]ethenyl]-3-(hydroxymethyl)phenyl]methanesulfonamide
N-[4-[2-[3-tert-butyl-5-(5-fluoro-2-methoxy-3-pyridinyl)-2-methoxyphenyl]ethenyl]-3-(hydroxymethyl)phenyl]methanesulfonamide (PubChem CID 72543611) has the molecular formula C27H31FN2O5S
and a molecular weight of 514.62 g/mol. Its IUPAC name is N-[4-[2-[3-tert-butyl-5-(5-fluoro-2-methoxy-3-pyridinyl)-2-methoxyphenyl]ethenyl]-3-(hydroxymethyl)phenyl]methanesulfonamide.
Molecular Properties
| Compound Name | N-[4-[2-[3-tert-butyl-5-(5-fluoro-2-methoxy-3-pyridinyl)-2-methoxyphenyl]ethenyl]-3-(hydroxymethyl)phenyl]methanesulfonamide |
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| PubChem CID | 72543611 |
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| Molecular Formula | C27H31FN2O5S |
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| Molecular Weight | 514.62 g/mol |
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| Exact Mass | 514.19 |
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| IUPAC Name | N-[4-[2-[3-tert-butyl-5-(5-fluoro-2-methoxy-3-pyridinyl)-2-methoxyphenyl]ethenyl]-3-(hydroxymethyl)phenyl]methanesulfonamide |
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| SMILES | COc1ncc(F)cc1-c1cc(C=Cc2ccc(NS(C)(=O)=O)cc2CO)c(OC)c(C(C)(C)C)c1 |
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| InChI | InChI=1S/C27H31FN2O5S/c1-27(2,3)24-13-19(23-14-21(28)15-29-26(23)35-5)11-18(25(24)34-4)8-7-17-9-10-22(12-20(17)16-31)30-36(6,32)33/h7-15,30-31H,16H2,1-6H3 |
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| InChIKey | FDKXWYDTWUOYBY-UHFFFAOYSA-N |
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| XLogP | 5.24 |
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| TPSA | 97.75 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 36 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 514.62 |
| LogP ≤ 5 | 5.24 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 6 |
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-[2-[3-tert-butyl-5-(5-fluoro-2-methoxy-3-pyridinyl)-2-methoxyphenyl]ethenyl]-3-(hydroxymethyl)phenyl]methanesulfonamide?
The IUPAC name of N-[4-[2-[3-tert-butyl-5-(5-fluoro-2-methoxy-3-pyridinyl)-2-methoxyphenyl]ethenyl]-3-(hydroxymethyl)phenyl]methanesulfonamide (CID 72543611) is N-[4-[2-[3-tert-butyl-5-(5-fluoro-2-methoxy-3-pyridinyl)-2-methoxyphenyl]ethenyl]-3-(hydroxymethyl)phenyl]methanesulfonamide.
What is the SMILES notation for N-[4-[2-[3-tert-butyl-5-(5-fluoro-2-methoxy-3-pyridinyl)-2-methoxyphenyl]ethenyl]-3-(hydroxymethyl)phenyl]methanesulfonamide?
The canonical SMILES for N-[4-[2-[3-tert-butyl-5-(5-fluoro-2-methoxy-3-pyridinyl)-2-methoxyphenyl]ethenyl]-3-(hydroxymethyl)phenyl]methanesulfonamide is COc1ncc(F)cc1-c1cc(C=Cc2ccc(NS(C)(=O)=O)cc2CO)c(OC)c(C(C)(C)C)c1.
What is the InChIKey of N-[4-[2-[3-tert-butyl-5-(5-fluoro-2-methoxy-3-pyridinyl)-2-methoxyphenyl]ethenyl]-3-(hydroxymethyl)phenyl]methanesulfonamide?
The InChIKey is FDKXWYDTWUOYBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31FN2O5S/c1-27(2,3)24-13-19(23-14-21(28)15-29-26(23)35-5)11-18(25(24)34-4)8-7-17-9-10-22(12-20(17)16-31)30-36(6,32)33/h7-15,30-31H,16H2,1-6H3.
What are the key properties of N-[4-[2-[3-tert-butyl-5-(5-fluoro-2-methoxy-3-pyridinyl)-2-methoxyphenyl]ethenyl]-3-(hydroxymethyl)phenyl]methanesulfonamide?
N-[4-[2-[3-tert-butyl-5-(5-fluoro-2-methoxy-3-pyridinyl)-2-methoxyphenyl]ethenyl]-3-(hydroxymethyl)phenyl]methanesulfonamide has a molecular weight of 514.62 g/mol, XLogP of 5.24, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-[3-tert-butyl-5-(5-fluoro-2-methoxy-3-pyridinyl)-2-methoxyphenyl]ethenyl]-3-(hydroxymethyl)phenyl]methanesulfonamide is sourced from PubChem (CID 72543611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).