About N-(methoxymethyl)-N-methyl-4-[6-[3-(trifluoromethyl)-1-tritylpyrazol-4-yl]quinolin-4-yl]benzenesulfonamide
N-(methoxymethyl)-N-methyl-4-[6-[3-(trifluoromethyl)-1-tritylpyrazol-4-yl]quinolin-4-yl]benzenesulfonamide (PubChem CID 22031557) has the molecular formula C41H33F3N4O3S
and a molecular weight of 718.80 g/mol. Its IUPAC name is N-(methoxymethyl)-N-methyl-4-[6-[3-(trifluoromethyl)-1-tritylpyrazol-4-yl]quinolin-4-yl]benzenesulfonamide.
Molecular Properties
| Compound Name | N-(methoxymethyl)-N-methyl-4-[6-[3-(trifluoromethyl)-1-tritylpyrazol-4-yl]quinolin-4-yl]benzenesulfonamide |
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| PubChem CID | 22031557 |
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| Molecular Formula | C41H33F3N4O3S |
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| Molecular Weight | 718.80 g/mol |
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| Exact Mass | 718.22 |
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| IUPAC Name | N-(methoxymethyl)-N-methyl-4-[6-[3-(trifluoromethyl)-1-tritylpyrazol-4-yl]quinolin-4-yl]benzenesulfonamide |
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| SMILES | COCN(C)S(=O)(=O)c1ccc(-c2ccnc3ccc(-c4cn(C(c5ccccc5)(c5ccccc5)c5ccccc5)nc4C(F)(F)F)cc23)cc1 |
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| InChI | InChI=1S/C41H33F3N4O3S/c1-47(28-51-2)52(49,50)34-21-18-29(19-22-34)35-24-25-45-38-23-20-30(26-36(35)38)37-27-48(46-39(37)41(42,43)44)40(31-12-6-3-7-13-31,32-14-8-4-9-15-32)33-16-10-5-11-17-33/h3-27H,28H2,1-2H3 |
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| InChIKey | DMZUHSXVFRLLLI-UHFFFAOYSA-N |
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| XLogP | 8.85 |
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| TPSA | 77.32 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 10 |
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| Heavy Atoms | 52 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 718.80 |
| LogP ≤ 5 | 8.85 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of N-(methoxymethyl)-N-methyl-4-[6-[3-(trifluoromethyl)-1-tritylpyrazol-4-yl]quinolin-4-yl]benzenesulfonamide?
The IUPAC name of N-(methoxymethyl)-N-methyl-4-[6-[3-(trifluoromethyl)-1-tritylpyrazol-4-yl]quinolin-4-yl]benzenesulfonamide (CID 22031557) is N-(methoxymethyl)-N-methyl-4-[6-[3-(trifluoromethyl)-1-tritylpyrazol-4-yl]quinolin-4-yl]benzenesulfonamide.
What is the SMILES notation for N-(methoxymethyl)-N-methyl-4-[6-[3-(trifluoromethyl)-1-tritylpyrazol-4-yl]quinolin-4-yl]benzenesulfonamide?
The canonical SMILES for N-(methoxymethyl)-N-methyl-4-[6-[3-(trifluoromethyl)-1-tritylpyrazol-4-yl]quinolin-4-yl]benzenesulfonamide is COCN(C)S(=O)(=O)c1ccc(-c2ccnc3ccc(-c4cn(C(c5ccccc5)(c5ccccc5)c5ccccc5)nc4C(F)(F)F)cc23)cc1.
What is the InChIKey of N-(methoxymethyl)-N-methyl-4-[6-[3-(trifluoromethyl)-1-tritylpyrazol-4-yl]quinolin-4-yl]benzenesulfonamide?
The InChIKey is DMZUHSXVFRLLLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H33F3N4O3S/c1-47(28-51-2)52(49,50)34-21-18-29(19-22-34)35-24-25-45-38-23-20-30(26-36(35)38)37-27-48(46-39(37)41(42,43)44)40(31-12-6-3-7-13-31,32-14-8-4-9-15-32)33-16-10-5-11-17-33/h3-27H,28H2,1-2H3.
What are the key properties of N-(methoxymethyl)-N-methyl-4-[6-[3-(trifluoromethyl)-1-tritylpyrazol-4-yl]quinolin-4-yl]benzenesulfonamide?
N-(methoxymethyl)-N-methyl-4-[6-[3-(trifluoromethyl)-1-tritylpyrazol-4-yl]quinolin-4-yl]benzenesulfonamide has a molecular weight of 718.80 g/mol, XLogP of 8.85, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(methoxymethyl)-N-methyl-4-[6-[3-(trifluoromethyl)-1-tritylpyrazol-4-yl]quinolin-4-yl]benzenesulfonamide is sourced from PubChem (CID 22031557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).