About 2-[2-[(2-cyanophenyl)sulfonylmethylamino]ethoxy]-N-[[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]methyl]-N-methylacetamide
2-[2-[(2-cyanophenyl)sulfonylmethylamino]ethoxy]-N-[[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]methyl]-N-methylacetamide (PubChem CID 68885333) has the molecular formula C23H27N5O4S
and a molecular weight of 469.57 g/mol. Its IUPAC name is 2-[2-[(2-cyanophenyl)sulfonylmethylamino]ethoxy]-N-[[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]methyl]-N-methylacetamide.
Molecular Properties
| Compound Name | 2-[2-[(2-cyanophenyl)sulfonylmethylamino]ethoxy]-N-[[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]methyl]-N-methylacetamide |
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| PubChem CID | 68885333 |
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| Molecular Formula | C23H27N5O4S |
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| Molecular Weight | 469.57 g/mol |
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| Exact Mass | 469.18 |
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| IUPAC Name | 2-[2-[(2-cyanophenyl)sulfonylmethylamino]ethoxy]-N-[[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]methyl]-N-methylacetamide |
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| SMILES | CN(Cc1ccc(C2=NCCN2)cc1)C(=O)COCCNCS(=O)(=O)c1ccccc1C#N |
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| InChI | InChI=1S/C23H27N5O4S/c1-28(15-18-6-8-19(9-7-18)23-26-10-11-27-23)22(29)16-32-13-12-25-17-33(30,31)21-5-3-2-4-20(21)14-24/h2-9,25H,10-13,15-17H2,1H3,(H,26,27) |
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| InChIKey | XFDMFXNCIPWGBK-UHFFFAOYSA-N |
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| XLogP | 0.90 |
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| TPSA | 123.89 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 11 |
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| Heavy Atoms | 33 |
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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 | 469.57 |
| LogP ≤ 5 | 0.90 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 8 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 2-[2-[(2-cyanophenyl)sulfonylmethylamino]ethoxy]-N-[[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]methyl]-N-methylacetamide?
The IUPAC name of 2-[2-[(2-cyanophenyl)sulfonylmethylamino]ethoxy]-N-[[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]methyl]-N-methylacetamide (CID 68885333) is 2-[2-[(2-cyanophenyl)sulfonylmethylamino]ethoxy]-N-[[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]methyl]-N-methylacetamide.
What is the SMILES notation for 2-[2-[(2-cyanophenyl)sulfonylmethylamino]ethoxy]-N-[[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]methyl]-N-methylacetamide?
The canonical SMILES for 2-[2-[(2-cyanophenyl)sulfonylmethylamino]ethoxy]-N-[[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]methyl]-N-methylacetamide is CN(Cc1ccc(C2=NCCN2)cc1)C(=O)COCCNCS(=O)(=O)c1ccccc1C#N.
What is the InChIKey of 2-[2-[(2-cyanophenyl)sulfonylmethylamino]ethoxy]-N-[[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]methyl]-N-methylacetamide?
The InChIKey is XFDMFXNCIPWGBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N5O4S/c1-28(15-18-6-8-19(9-7-18)23-26-10-11-27-23)22(29)16-32-13-12-25-17-33(30,31)21-5-3-2-4-20(21)14-24/h2-9,25H,10-13,15-17H2,1H3,(H,26,27).
What are the key properties of 2-[2-[(2-cyanophenyl)sulfonylmethylamino]ethoxy]-N-[[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]methyl]-N-methylacetamide?
2-[2-[(2-cyanophenyl)sulfonylmethylamino]ethoxy]-N-[[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]methyl]-N-methylacetamide has a molecular weight of 469.57 g/mol, XLogP of 0.90, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(2-cyanophenyl)sulfonylmethylamino]ethoxy]-N-[[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]methyl]-N-methylacetamide is sourced from PubChem (CID 68885333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).