About N-[4-[[4-[2-[3-chloro-4-(2-chloroethoxy)-5-cyanophenyl]propan-2-yl]phenoxy]methyl]-1,3-oxazol-2-yl]methanesulfonamide
N-[4-[[4-[2-[3-chloro-4-(2-chloroethoxy)-5-cyanophenyl]propan-2-yl]phenoxy]methyl]-1,3-oxazol-2-yl]methanesulfonamide (PubChem CID 146521672) has the molecular formula C23H23Cl2N3O5S
and a molecular weight of 524.43 g/mol. Its IUPAC name is N-[4-[[4-[2-[3-chloro-4-(2-chloroethoxy)-5-cyanophenyl]propan-2-yl]phenoxy]methyl]-1,3-oxazol-2-yl]methanesulfonamide.
Molecular Properties
| Compound Name | N-[4-[[4-[2-[3-chloro-4-(2-chloroethoxy)-5-cyanophenyl]propan-2-yl]phenoxy]methyl]-1,3-oxazol-2-yl]methanesulfonamide |
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| PubChem CID | 146521672 |
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| Molecular Formula | C23H23Cl2N3O5S |
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| Molecular Weight | 524.43 g/mol |
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| Exact Mass | 523.07 |
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| IUPAC Name | N-[4-[[4-[2-[3-chloro-4-(2-chloroethoxy)-5-cyanophenyl]propan-2-yl]phenoxy]methyl]-1,3-oxazol-2-yl]methanesulfonamide |
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| SMILES | CC(C)(c1ccc(OCc2coc(NS(C)(=O)=O)n2)cc1)c1cc(Cl)c(OCCCl)c(C#N)c1 |
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| InChI | InChI=1S/C23H23Cl2N3O5S/c1-23(2,17-10-15(12-26)21(20(25)11-17)31-9-8-24)16-4-6-19(7-5-16)32-13-18-14-33-22(27-18)28-34(3,29)30/h4-7,10-11,14H,8-9,13H2,1-3H3,(H,27,28) |
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| InChIKey | SXIWZDHZYXFRDZ-UHFFFAOYSA-N |
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| XLogP | 5.09 |
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| TPSA | 114.45 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 10 |
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| Heavy Atoms | 34 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 524.43 |
| LogP ≤ 5 | 5.09 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 7 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'alkyl_halide', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of N-[4-[[4-[2-[3-chloro-4-(2-chloroethoxy)-5-cyanophenyl]propan-2-yl]phenoxy]methyl]-1,3-oxazol-2-yl]methanesulfonamide?
The IUPAC name of N-[4-[[4-[2-[3-chloro-4-(2-chloroethoxy)-5-cyanophenyl]propan-2-yl]phenoxy]methyl]-1,3-oxazol-2-yl]methanesulfonamide (CID 146521672) is N-[4-[[4-[2-[3-chloro-4-(2-chloroethoxy)-5-cyanophenyl]propan-2-yl]phenoxy]methyl]-1,3-oxazol-2-yl]methanesulfonamide.
What is the SMILES notation for N-[4-[[4-[2-[3-chloro-4-(2-chloroethoxy)-5-cyanophenyl]propan-2-yl]phenoxy]methyl]-1,3-oxazol-2-yl]methanesulfonamide?
The canonical SMILES for N-[4-[[4-[2-[3-chloro-4-(2-chloroethoxy)-5-cyanophenyl]propan-2-yl]phenoxy]methyl]-1,3-oxazol-2-yl]methanesulfonamide is CC(C)(c1ccc(OCc2coc(NS(C)(=O)=O)n2)cc1)c1cc(Cl)c(OCCCl)c(C#N)c1.
What is the InChIKey of N-[4-[[4-[2-[3-chloro-4-(2-chloroethoxy)-5-cyanophenyl]propan-2-yl]phenoxy]methyl]-1,3-oxazol-2-yl]methanesulfonamide?
The InChIKey is SXIWZDHZYXFRDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23Cl2N3O5S/c1-23(2,17-10-15(12-26)21(20(25)11-17)31-9-8-24)16-4-6-19(7-5-16)32-13-18-14-33-22(27-18)28-34(3,29)30/h4-7,10-11,14H,8-9,13H2,1-3H3,(H,27,28).
What are the key properties of N-[4-[[4-[2-[3-chloro-4-(2-chloroethoxy)-5-cyanophenyl]propan-2-yl]phenoxy]methyl]-1,3-oxazol-2-yl]methanesulfonamide?
N-[4-[[4-[2-[3-chloro-4-(2-chloroethoxy)-5-cyanophenyl]propan-2-yl]phenoxy]methyl]-1,3-oxazol-2-yl]methanesulfonamide has a molecular weight of 524.43 g/mol, XLogP of 5.09, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[4-[2-[3-chloro-4-(2-chloroethoxy)-5-cyanophenyl]propan-2-yl]phenoxy]methyl]-1,3-oxazol-2-yl]methanesulfonamide is sourced from PubChem (CID 146521672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).