About [2-[2-[[3-fluoro-4-(methanesulfonamido)phenyl]methylamino]-2-oxoethoxy]-5-(trifluoromethyl)phenyl]methyl 2,2-dimethylpropanoate
[2-[2-[[3-fluoro-4-(methanesulfonamido)phenyl]methylamino]-2-oxoethoxy]-5-(trifluoromethyl)phenyl]methyl 2,2-dimethylpropanoate (PubChem CID 69380805) has the molecular formula C23H26F4N2O6S
and a molecular weight of 534.53 g/mol. Its IUPAC name is [2-[2-[[3-fluoro-4-(methanesulfonamido)phenyl]methylamino]-2-oxoethoxy]-5-(trifluoromethyl)phenyl]methyl 2,2-dimethylpropanoate.
Molecular Properties
| Compound Name | [2-[2-[[3-fluoro-4-(methanesulfonamido)phenyl]methylamino]-2-oxoethoxy]-5-(trifluoromethyl)phenyl]methyl 2,2-dimethylpropanoate |
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| PubChem CID | 69380805 |
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| Molecular Formula | C23H26F4N2O6S |
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| Molecular Weight | 534.53 g/mol |
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| Exact Mass | 534.14 |
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| IUPAC Name | [2-[2-[[3-fluoro-4-(methanesulfonamido)phenyl]methylamino]-2-oxoethoxy]-5-(trifluoromethyl)phenyl]methyl 2,2-dimethylpropanoate |
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| SMILES | CC(C)(C)C(=O)OCc1cc(C(F)(F)F)ccc1OCC(=O)NCc1ccc(NS(C)(=O)=O)c(F)c1 |
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| InChI | InChI=1S/C23H26F4N2O6S/c1-22(2,3)21(31)35-12-15-10-16(23(25,26)27)6-8-19(15)34-13-20(30)28-11-14-5-7-18(17(24)9-14)29-36(4,32)33/h5-10,29H,11-13H2,1-4H3,(H,28,30) |
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| InChIKey | OBCOPVUDSAQNRK-UHFFFAOYSA-N |
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| XLogP | 4.00 |
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| TPSA | 110.80 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 9 |
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| Heavy Atoms | 36 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
|---|
| MW ≤ 500 | 534.53 |
| LogP ≤ 5 | 4.00 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 6 |
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Frequently Asked Questions
What is the IUPAC name of [2-[2-[[3-fluoro-4-(methanesulfonamido)phenyl]methylamino]-2-oxoethoxy]-5-(trifluoromethyl)phenyl]methyl 2,2-dimethylpropanoate?
The IUPAC name of [2-[2-[[3-fluoro-4-(methanesulfonamido)phenyl]methylamino]-2-oxoethoxy]-5-(trifluoromethyl)phenyl]methyl 2,2-dimethylpropanoate (CID 69380805) is [2-[2-[[3-fluoro-4-(methanesulfonamido)phenyl]methylamino]-2-oxoethoxy]-5-(trifluoromethyl)phenyl]methyl 2,2-dimethylpropanoate.
What is the SMILES notation for [2-[2-[[3-fluoro-4-(methanesulfonamido)phenyl]methylamino]-2-oxoethoxy]-5-(trifluoromethyl)phenyl]methyl 2,2-dimethylpropanoate?
The canonical SMILES for [2-[2-[[3-fluoro-4-(methanesulfonamido)phenyl]methylamino]-2-oxoethoxy]-5-(trifluoromethyl)phenyl]methyl 2,2-dimethylpropanoate is CC(C)(C)C(=O)OCc1cc(C(F)(F)F)ccc1OCC(=O)NCc1ccc(NS(C)(=O)=O)c(F)c1.
What is the InChIKey of [2-[2-[[3-fluoro-4-(methanesulfonamido)phenyl]methylamino]-2-oxoethoxy]-5-(trifluoromethyl)phenyl]methyl 2,2-dimethylpropanoate?
The InChIKey is OBCOPVUDSAQNRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26F4N2O6S/c1-22(2,3)21(31)35-12-15-10-16(23(25,26)27)6-8-19(15)34-13-20(30)28-11-14-5-7-18(17(24)9-14)29-36(4,32)33/h5-10,29H,11-13H2,1-4H3,(H,28,30).
What are the key properties of [2-[2-[[3-fluoro-4-(methanesulfonamido)phenyl]methylamino]-2-oxoethoxy]-5-(trifluoromethyl)phenyl]methyl 2,2-dimethylpropanoate?
[2-[2-[[3-fluoro-4-(methanesulfonamido)phenyl]methylamino]-2-oxoethoxy]-5-(trifluoromethyl)phenyl]methyl 2,2-dimethylpropanoate has a molecular weight of 534.53 g/mol, XLogP of 4.00, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-[[3-fluoro-4-(methanesulfonamido)phenyl]methylamino]-2-oxoethoxy]-5-(trifluoromethyl)phenyl]methyl 2,2-dimethylpropanoate is sourced from PubChem (CID 69380805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).