About N-methyl-2-[9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-8-oxo-7H-purin-2-yl]benzenesulfonamide
N-methyl-2-[9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-8-oxo-7H-purin-2-yl]benzenesulfonamide (PubChem CID 135334101) has the molecular formula C24H20F3N7O3S
and a molecular weight of 543.53 g/mol. Its IUPAC name is N-methyl-2-[9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-8-oxo-7H-purin-2-yl]benzenesulfonamide.
Molecular Properties
| Compound Name | N-methyl-2-[9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-8-oxo-7H-purin-2-yl]benzenesulfonamide |
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| PubChem CID | 135334101 |
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| Molecular Formula | C24H20F3N7O3S |
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| Molecular Weight | 543.53 g/mol |
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| Exact Mass | 543.13 |
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| IUPAC Name | N-methyl-2-[9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-8-oxo-7H-purin-2-yl]benzenesulfonamide |
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| SMILES | CNS(=O)(=O)c1ccccc1-c1ncc2[nH]c(=O)n(Cc3ccc(-c4nc(C(F)(F)F)cn4C)cc3)c2n1 |
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| InChI | InChI=1S/C24H20F3N7O3S/c1-28-38(36,37)18-6-4-3-5-16(18)20-29-11-17-22(32-20)34(23(35)30-17)12-14-7-9-15(10-8-14)21-31-19(13-33(21)2)24(25,26)27/h3-11,13,28H,12H2,1-2H3,(H,30,35) |
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| InChIKey | GCYWETRSXUVWAE-UHFFFAOYSA-N |
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| XLogP | 3.16 |
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| TPSA | 127.56 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 6 |
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| Heavy Atoms | 38 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 543.53 |
| LogP ≤ 5 | 3.16 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 8 |
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Frequently Asked Questions
What is the IUPAC name of N-methyl-2-[9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-8-oxo-7H-purin-2-yl]benzenesulfonamide?
The IUPAC name of N-methyl-2-[9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-8-oxo-7H-purin-2-yl]benzenesulfonamide (CID 135334101) is N-methyl-2-[9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-8-oxo-7H-purin-2-yl]benzenesulfonamide.
What is the SMILES notation for N-methyl-2-[9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-8-oxo-7H-purin-2-yl]benzenesulfonamide?
The canonical SMILES for N-methyl-2-[9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-8-oxo-7H-purin-2-yl]benzenesulfonamide is CNS(=O)(=O)c1ccccc1-c1ncc2[nH]c(=O)n(Cc3ccc(-c4nc(C(F)(F)F)cn4C)cc3)c2n1.
What is the InChIKey of N-methyl-2-[9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-8-oxo-7H-purin-2-yl]benzenesulfonamide?
The InChIKey is GCYWETRSXUVWAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20F3N7O3S/c1-28-38(36,37)18-6-4-3-5-16(18)20-29-11-17-22(32-20)34(23(35)30-17)12-14-7-9-15(10-8-14)21-31-19(13-33(21)2)24(25,26)27/h3-11,13,28H,12H2,1-2H3,(H,30,35).
What are the key properties of N-methyl-2-[9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-8-oxo-7H-purin-2-yl]benzenesulfonamide?
N-methyl-2-[9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-8-oxo-7H-purin-2-yl]benzenesulfonamide has a molecular weight of 543.53 g/mol, XLogP of 3.16, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-2-[9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-8-oxo-7H-purin-2-yl]benzenesulfonamide is sourced from PubChem (CID 135334101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).