About 3-[4-(2-amino-3-methyl-1H-imidazol-3-ium-4-yl)phenyl]-2-(2H-tetrazol-5-yl)-6-(trifluoromethyl)benzenesulfonamide
3-[4-(2-amino-3-methyl-1H-imidazol-3-ium-4-yl)phenyl]-2-(2H-tetrazol-5-yl)-6-(trifluoromethyl)benzenesulfonamide (PubChem CID 134823671) has the molecular formula C18H16F3N8O2S+
and a molecular weight of 465.44 g/mol. Its IUPAC name is 3-[4-(2-amino-3-methyl-1H-imidazol-3-ium-4-yl)phenyl]-2-(2H-tetrazol-5-yl)-6-(trifluoromethyl)benzenesulfonamide.
Molecular Properties
| Compound Name | 3-[4-(2-amino-3-methyl-1H-imidazol-3-ium-4-yl)phenyl]-2-(2H-tetrazol-5-yl)-6-(trifluoromethyl)benzenesulfonamide |
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| PubChem CID | 134823671 |
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| Molecular Formula | C18H16F3N8O2S+ |
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| Molecular Weight | 465.44 g/mol |
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| Exact Mass | 465.11 |
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| IUPAC Name | 3-[4-(2-amino-3-methyl-1H-imidazol-3-ium-4-yl)phenyl]-2-(2H-tetrazol-5-yl)-6-(trifluoromethyl)benzenesulfonamide |
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| SMILES | C[n+]1c(-c2ccc(-c3ccc(C(F)(F)F)c(S(N)(=O)=O)c3-c3nn[nH]n3)cc2)c[nH]c1N |
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| InChI | InChI=1S/C18H15F3N8O2S/c1-29-13(8-24-17(29)22)10-4-2-9(3-5-10)11-6-7-12(18(19,20)21)15(32(23,30)31)14(11)16-25-27-28-26-16/h2-8H,1H3,(H5,22,23,24,25,26,27,28,30,31)/p+1 |
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| InChIKey | ITLUBCUCURNEDT-UHFFFAOYSA-O |
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| XLogP | 1.60 |
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| TPSA | 160.31 Ų |
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| H-Bond Donors | 4 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 4 |
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| Heavy Atoms | 32 |
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| Complexity | — |
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Lipinski Rule of Five
Passes Rule of Five
| Rule | Value |
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| MW ≤ 500 | 465.44 |
| LogP ≤ 5 | 1.60 |
| H-Bond Donors ≤ 5 | 4 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 3-[4-(2-amino-3-methyl-1H-imidazol-3-ium-4-yl)phenyl]-2-(2H-tetrazol-5-yl)-6-(trifluoromethyl)benzenesulfonamide?
The IUPAC name of 3-[4-(2-amino-3-methyl-1H-imidazol-3-ium-4-yl)phenyl]-2-(2H-tetrazol-5-yl)-6-(trifluoromethyl)benzenesulfonamide (CID 134823671) is 3-[4-(2-amino-3-methyl-1H-imidazol-3-ium-4-yl)phenyl]-2-(2H-tetrazol-5-yl)-6-(trifluoromethyl)benzenesulfonamide.
What is the SMILES notation for 3-[4-(2-amino-3-methyl-1H-imidazol-3-ium-4-yl)phenyl]-2-(2H-tetrazol-5-yl)-6-(trifluoromethyl)benzenesulfonamide?
The canonical SMILES for 3-[4-(2-amino-3-methyl-1H-imidazol-3-ium-4-yl)phenyl]-2-(2H-tetrazol-5-yl)-6-(trifluoromethyl)benzenesulfonamide is C[n+]1c(-c2ccc(-c3ccc(C(F)(F)F)c(S(N)(=O)=O)c3-c3nn[nH]n3)cc2)c[nH]c1N.
What is the InChIKey of 3-[4-(2-amino-3-methyl-1H-imidazol-3-ium-4-yl)phenyl]-2-(2H-tetrazol-5-yl)-6-(trifluoromethyl)benzenesulfonamide?
The InChIKey is ITLUBCUCURNEDT-UHFFFAOYSA-O. The full InChI is InChI=1S/C18H15F3N8O2S/c1-29-13(8-24-17(29)22)10-4-2-9(3-5-10)11-6-7-12(18(19,20)21)15(32(23,30)31)14(11)16-25-27-28-26-16/h2-8H,1H3,(H5,22,23,24,25,26,27,28,30,31)/p+1.
What are the key properties of 3-[4-(2-amino-3-methyl-1H-imidazol-3-ium-4-yl)phenyl]-2-(2H-tetrazol-5-yl)-6-(trifluoromethyl)benzenesulfonamide?
3-[4-(2-amino-3-methyl-1H-imidazol-3-ium-4-yl)phenyl]-2-(2H-tetrazol-5-yl)-6-(trifluoromethyl)benzenesulfonamide has a molecular weight of 465.44 g/mol, XLogP of 1.60, 4 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(2-amino-3-methyl-1H-imidazol-3-ium-4-yl)phenyl]-2-(2H-tetrazol-5-yl)-6-(trifluoromethyl)benzenesulfonamide is sourced from PubChem (CID 134823671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).