About N,N-dimethyl-4-[5-methyl-4-(4-methylsulfonylphenyl)-1,2-oxazol-3-yl]aniline;methyl trifluoromethanesulfonate
N,N-dimethyl-4-[5-methyl-4-(4-methylsulfonylphenyl)-1,2-oxazol-3-yl]aniline;methyl trifluoromethanesulfonate (PubChem CID 91194910) has the molecular formula C21H23F3N2O6S2
and a molecular weight of 520.55 g/mol. Its IUPAC name is N,N-dimethyl-4-[5-methyl-4-(4-methylsulfonylphenyl)-1,2-oxazol-3-yl]aniline;methyl trifluoromethanesulfonate.
Molecular Properties
| Compound Name | N,N-dimethyl-4-[5-methyl-4-(4-methylsulfonylphenyl)-1,2-oxazol-3-yl]aniline;methyl trifluoromethanesulfonate |
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| PubChem CID | 91194910 |
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| Molecular Formula | C21H23F3N2O6S2 |
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| Molecular Weight | 520.55 g/mol |
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| Exact Mass | 520.09 |
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| IUPAC Name | N,N-dimethyl-4-[5-methyl-4-(4-methylsulfonylphenyl)-1,2-oxazol-3-yl]aniline;methyl trifluoromethanesulfonate |
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| SMILES | COS(=O)(=O)C(F)(F)F.Cc1onc(-c2ccc(N(C)C)cc2)c1-c1ccc(S(C)(=O)=O)cc1 |
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| InChI | InChI=1S/C19H20N2O3S.C2H3F3O3S/c1-13-18(14-7-11-17(12-8-14)25(4,22)23)19(20-24-13)15-5-9-16(10-6-15)21(2)3;1-8-9(6,7)2(3,4)5/h5-12H,1-4H3;1H3 |
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| InChIKey | LOGCJEJFAHOMCH-UHFFFAOYSA-N |
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| XLogP | 4.27 |
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| TPSA | 106.78 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 5 |
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| Heavy Atoms | 34 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 520.55 |
| LogP ≤ 5 | 4.27 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 8 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of N,N-dimethyl-4-[5-methyl-4-(4-methylsulfonylphenyl)-1,2-oxazol-3-yl]aniline;methyl trifluoromethanesulfonate?
The IUPAC name of N,N-dimethyl-4-[5-methyl-4-(4-methylsulfonylphenyl)-1,2-oxazol-3-yl]aniline;methyl trifluoromethanesulfonate (CID 91194910) is N,N-dimethyl-4-[5-methyl-4-(4-methylsulfonylphenyl)-1,2-oxazol-3-yl]aniline;methyl trifluoromethanesulfonate.
What is the SMILES notation for N,N-dimethyl-4-[5-methyl-4-(4-methylsulfonylphenyl)-1,2-oxazol-3-yl]aniline;methyl trifluoromethanesulfonate?
The canonical SMILES for N,N-dimethyl-4-[5-methyl-4-(4-methylsulfonylphenyl)-1,2-oxazol-3-yl]aniline;methyl trifluoromethanesulfonate is COS(=O)(=O)C(F)(F)F.Cc1onc(-c2ccc(N(C)C)cc2)c1-c1ccc(S(C)(=O)=O)cc1.
What is the InChIKey of N,N-dimethyl-4-[5-methyl-4-(4-methylsulfonylphenyl)-1,2-oxazol-3-yl]aniline;methyl trifluoromethanesulfonate?
The InChIKey is LOGCJEJFAHOMCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N2O3S.C2H3F3O3S/c1-13-18(14-7-11-17(12-8-14)25(4,22)23)19(20-24-13)15-5-9-16(10-6-15)21(2)3;1-8-9(6,7)2(3,4)5/h5-12H,1-4H3;1H3.
What are the key properties of N,N-dimethyl-4-[5-methyl-4-(4-methylsulfonylphenyl)-1,2-oxazol-3-yl]aniline;methyl trifluoromethanesulfonate?
N,N-dimethyl-4-[5-methyl-4-(4-methylsulfonylphenyl)-1,2-oxazol-3-yl]aniline;methyl trifluoromethanesulfonate has a molecular weight of 520.55 g/mol, XLogP of 4.27, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-4-[5-methyl-4-(4-methylsulfonylphenyl)-1,2-oxazol-3-yl]aniline;methyl trifluoromethanesulfonate is sourced from PubChem (CID 91194910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).