About 2-[3-benzyl-1-(2-methyltriazol-4-yl)sulfonylpyrrolidin-3-yl]-5-(4-fluoroanilino)-4-methanimidoylbenzonitrile
2-[3-benzyl-1-(2-methyltriazol-4-yl)sulfonylpyrrolidin-3-yl]-5-(4-fluoroanilino)-4-methanimidoylbenzonitrile (PubChem CID 167337376) has the molecular formula C28H26FN7O2S
and a molecular weight of 543.63 g/mol. Its IUPAC name is 2-[3-benzyl-1-(2-methyltriazol-4-yl)sulfonylpyrrolidin-3-yl]-5-(4-fluoroanilino)-4-methanimidoylbenzonitrile.
Molecular Properties
| Compound Name | 2-[3-benzyl-1-(2-methyltriazol-4-yl)sulfonylpyrrolidin-3-yl]-5-(4-fluoroanilino)-4-methanimidoylbenzonitrile |
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| PubChem CID | 167337376 |
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| Molecular Formula | C28H26FN7O2S |
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| Molecular Weight | 543.63 g/mol |
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| Exact Mass | 543.19 |
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| IUPAC Name | 2-[3-benzyl-1-(2-methyltriazol-4-yl)sulfonylpyrrolidin-3-yl]-5-(4-fluoroanilino)-4-methanimidoylbenzonitrile |
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| SMILES | [H]/N=C/c1cc(C2(Cc3ccccc3)CCN(S(=O)(=O)c3cnn(C)n3)C2)c(C#N)cc1Nc1ccc(F)cc1 |
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| InChI | InChI=1S/C28H26FN7O2S/c1-35-32-18-27(34-35)39(37,38)36-12-11-28(19-36,15-20-5-3-2-4-6-20)25-13-22(17-31)26(14-21(25)16-30)33-24-9-7-23(29)8-10-24/h2-10,13-14,17-18,31,33H,11-12,15,19H2,1H3/b31-17+ |
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| InChIKey | MLXBYIFEERQRMM-KBVAKVRCSA-N |
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| XLogP | 4.14 |
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| TPSA | 127.76 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 39 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 543.63 |
| LogP ≤ 5 | 4.14 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 8 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'imine_1', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 2-[3-benzyl-1-(2-methyltriazol-4-yl)sulfonylpyrrolidin-3-yl]-5-(4-fluoroanilino)-4-methanimidoylbenzonitrile?
The IUPAC name of 2-[3-benzyl-1-(2-methyltriazol-4-yl)sulfonylpyrrolidin-3-yl]-5-(4-fluoroanilino)-4-methanimidoylbenzonitrile (CID 167337376) is 2-[3-benzyl-1-(2-methyltriazol-4-yl)sulfonylpyrrolidin-3-yl]-5-(4-fluoroanilino)-4-methanimidoylbenzonitrile.
What is the SMILES notation for 2-[3-benzyl-1-(2-methyltriazol-4-yl)sulfonylpyrrolidin-3-yl]-5-(4-fluoroanilino)-4-methanimidoylbenzonitrile?
The canonical SMILES for 2-[3-benzyl-1-(2-methyltriazol-4-yl)sulfonylpyrrolidin-3-yl]-5-(4-fluoroanilino)-4-methanimidoylbenzonitrile is [H]/N=C/c1cc(C2(Cc3ccccc3)CCN(S(=O)(=O)c3cnn(C)n3)C2)c(C#N)cc1Nc1ccc(F)cc1.
What is the InChIKey of 2-[3-benzyl-1-(2-methyltriazol-4-yl)sulfonylpyrrolidin-3-yl]-5-(4-fluoroanilino)-4-methanimidoylbenzonitrile?
The InChIKey is MLXBYIFEERQRMM-KBVAKVRCSA-N. The full InChI is InChI=1S/C28H26FN7O2S/c1-35-32-18-27(34-35)39(37,38)36-12-11-28(19-36,15-20-5-3-2-4-6-20)25-13-22(17-31)26(14-21(25)16-30)33-24-9-7-23(29)8-10-24/h2-10,13-14,17-18,31,33H,11-12,15,19H2,1H3/b31-17+.
What are the key properties of 2-[3-benzyl-1-(2-methyltriazol-4-yl)sulfonylpyrrolidin-3-yl]-5-(4-fluoroanilino)-4-methanimidoylbenzonitrile?
2-[3-benzyl-1-(2-methyltriazol-4-yl)sulfonylpyrrolidin-3-yl]-5-(4-fluoroanilino)-4-methanimidoylbenzonitrile has a molecular weight of 543.63 g/mol, XLogP of 4.14, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-benzyl-1-(2-methyltriazol-4-yl)sulfonylpyrrolidin-3-yl]-5-(4-fluoroanilino)-4-methanimidoylbenzonitrile is sourced from PubChem (CID 167337376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).