About N-[3-[[4-(2-formylhydrazinyl)phenyl]sulfamoyl]-2,6-dimethylphenyl]-2-(4-methylpyridin-1-ium-1-yl)acetamide
N-[3-[[4-(2-formylhydrazinyl)phenyl]sulfamoyl]-2,6-dimethylphenyl]-2-(4-methylpyridin-1-ium-1-yl)acetamide (PubChem CID 20591478) has the molecular formula C23H26N5O4S+
and a molecular weight of 468.56 g/mol. Its IUPAC name is N-[3-[[4-(2-formylhydrazinyl)phenyl]sulfamoyl]-2,6-dimethylphenyl]-2-(4-methylpyridin-1-ium-1-yl)acetamide.
Molecular Properties
| Compound Name | N-[3-[[4-(2-formylhydrazinyl)phenyl]sulfamoyl]-2,6-dimethylphenyl]-2-(4-methylpyridin-1-ium-1-yl)acetamide |
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| PubChem CID | 20591478 |
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| Molecular Formula | C23H26N5O4S+ |
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| Molecular Weight | 468.56 g/mol |
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| Exact Mass | 468.17 |
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| IUPAC Name | N-[3-[[4-(2-formylhydrazinyl)phenyl]sulfamoyl]-2,6-dimethylphenyl]-2-(4-methylpyridin-1-ium-1-yl)acetamide |
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| SMILES | Cc1cc[n+](CC(=O)Nc2c(C)ccc(S(=O)(=O)Nc3ccc(NNC=O)cc3)c2C)cc1 |
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| InChI | InChI=1S/C23H25N5O4S/c1-16-10-12-28(13-11-16)14-22(30)25-23-17(2)4-9-21(18(23)3)33(31,32)27-20-7-5-19(6-8-20)26-24-15-29/h4-13,15,26-27H,14H2,1-3H3,(H-,24,25,29,30)/p+1 |
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| InChIKey | XMJIXARGIXENAF-UHFFFAOYSA-O |
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| XLogP | 2.41 |
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| TPSA | 120.28 Ų |
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| H-Bond Donors | 4 |
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| H-Bond Acceptors | 5 |
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| Rotatable Bonds | 9 |
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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 | 468.56 |
| LogP ≤ 5 | 2.41 |
| H-Bond Donors ≤ 5 | 4 |
| H-Bond Acceptors ≤ 10 | 5 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of N-[3-[[4-(2-formylhydrazinyl)phenyl]sulfamoyl]-2,6-dimethylphenyl]-2-(4-methylpyridin-1-ium-1-yl)acetamide?
The IUPAC name of N-[3-[[4-(2-formylhydrazinyl)phenyl]sulfamoyl]-2,6-dimethylphenyl]-2-(4-methylpyridin-1-ium-1-yl)acetamide (CID 20591478) is N-[3-[[4-(2-formylhydrazinyl)phenyl]sulfamoyl]-2,6-dimethylphenyl]-2-(4-methylpyridin-1-ium-1-yl)acetamide.
What is the SMILES notation for N-[3-[[4-(2-formylhydrazinyl)phenyl]sulfamoyl]-2,6-dimethylphenyl]-2-(4-methylpyridin-1-ium-1-yl)acetamide?
The canonical SMILES for N-[3-[[4-(2-formylhydrazinyl)phenyl]sulfamoyl]-2,6-dimethylphenyl]-2-(4-methylpyridin-1-ium-1-yl)acetamide is Cc1cc[n+](CC(=O)Nc2c(C)ccc(S(=O)(=O)Nc3ccc(NNC=O)cc3)c2C)cc1.
What is the InChIKey of N-[3-[[4-(2-formylhydrazinyl)phenyl]sulfamoyl]-2,6-dimethylphenyl]-2-(4-methylpyridin-1-ium-1-yl)acetamide?
The InChIKey is XMJIXARGIXENAF-UHFFFAOYSA-O. The full InChI is InChI=1S/C23H25N5O4S/c1-16-10-12-28(13-11-16)14-22(30)25-23-17(2)4-9-21(18(23)3)33(31,32)27-20-7-5-19(6-8-20)26-24-15-29/h4-13,15,26-27H,14H2,1-3H3,(H-,24,25,29,30)/p+1.
What are the key properties of N-[3-[[4-(2-formylhydrazinyl)phenyl]sulfamoyl]-2,6-dimethylphenyl]-2-(4-methylpyridin-1-ium-1-yl)acetamide?
N-[3-[[4-(2-formylhydrazinyl)phenyl]sulfamoyl]-2,6-dimethylphenyl]-2-(4-methylpyridin-1-ium-1-yl)acetamide has a molecular weight of 468.56 g/mol, XLogP of 2.41, 9 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[4-(2-formylhydrazinyl)phenyl]sulfamoyl]-2,6-dimethylphenyl]-2-(4-methylpyridin-1-ium-1-yl)acetamide is sourced from PubChem (CID 20591478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).