About (2Z)-4-(3-methyl-4-oxido-1-oxoquinoxalin-1-ium-2-yl)-N-(2-methylphenyl)-2-[(4-methylphenyl)sulfonylhydrazinylidene]-4-oxobutanamide
(2Z)-4-(3-methyl-4-oxido-1-oxoquinoxalin-1-ium-2-yl)-N-(2-methylphenyl)-2-[(4-methylphenyl)sulfonylhydrazinylidene]-4-oxobutanamide (PubChem CID 5479832) has the molecular formula C27H25N5O6S
and a molecular weight of 547.59 g/mol. Its IUPAC name is (2Z)-4-(3-methyl-4-oxido-1-oxoquinoxalin-1-ium-2-yl)-N-(2-methylphenyl)-2-[(4-methylphenyl)sulfonylhydrazinylidene]-4-oxobutanamide.
Molecular Properties
| Compound Name | (2Z)-4-(3-methyl-4-oxido-1-oxoquinoxalin-1-ium-2-yl)-N-(2-methylphenyl)-2-[(4-methylphenyl)sulfonylhydrazinylidene]-4-oxobutanamide |
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| PubChem CID | 5479832 |
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| Molecular Formula | C27H25N5O6S |
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| Molecular Weight | 547.59 g/mol |
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| Exact Mass | 547.15 |
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| IUPAC Name | (2Z)-4-(3-methyl-4-oxido-1-oxoquinoxalin-1-ium-2-yl)-N-(2-methylphenyl)-2-[(4-methylphenyl)sulfonylhydrazinylidene]-4-oxobutanamide |
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| SMILES | Cc1ccc(S(=O)(=O)N/N=C(/CC(=O)c2c(C)n([O-])c3ccccc3[n+]2=O)C(=O)Nc2ccccc2C)cc1 |
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| InChI | InChI=1S/C27H25N5O6S/c1-17-12-14-20(15-13-17)39(37,38)30-29-22(27(34)28-21-9-5-4-8-18(21)2)16-25(33)26-19(3)31(35)23-10-6-7-11-24(23)32(26)36/h4-15,30H,16H2,1-3H3,(H,28,34)/b29-22- |
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| InChIKey | JVDDEAXRLACPPK-IADYIPOJSA-N |
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| XLogP | 3.37 |
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| TPSA | 155.66 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 | 547.59 |
| LogP ≤ 5 | 3.37 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 8 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'N_oxide', '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 (2Z)-4-(3-methyl-4-oxido-1-oxoquinoxalin-1-ium-2-yl)-N-(2-methylphenyl)-2-[(4-methylphenyl)sulfonylhydrazinylidene]-4-oxobutanamide?
The IUPAC name of (2Z)-4-(3-methyl-4-oxido-1-oxoquinoxalin-1-ium-2-yl)-N-(2-methylphenyl)-2-[(4-methylphenyl)sulfonylhydrazinylidene]-4-oxobutanamide (CID 5479832) is (2Z)-4-(3-methyl-4-oxido-1-oxoquinoxalin-1-ium-2-yl)-N-(2-methylphenyl)-2-[(4-methylphenyl)sulfonylhydrazinylidene]-4-oxobutanamide.
What is the SMILES notation for (2Z)-4-(3-methyl-4-oxido-1-oxoquinoxalin-1-ium-2-yl)-N-(2-methylphenyl)-2-[(4-methylphenyl)sulfonylhydrazinylidene]-4-oxobutanamide?
The canonical SMILES for (2Z)-4-(3-methyl-4-oxido-1-oxoquinoxalin-1-ium-2-yl)-N-(2-methylphenyl)-2-[(4-methylphenyl)sulfonylhydrazinylidene]-4-oxobutanamide is Cc1ccc(S(=O)(=O)N/N=C(/CC(=O)c2c(C)n([O-])c3ccccc3[n+]2=O)C(=O)Nc2ccccc2C)cc1.
What is the InChIKey of (2Z)-4-(3-methyl-4-oxido-1-oxoquinoxalin-1-ium-2-yl)-N-(2-methylphenyl)-2-[(4-methylphenyl)sulfonylhydrazinylidene]-4-oxobutanamide?
The InChIKey is JVDDEAXRLACPPK-IADYIPOJSA-N. The full InChI is InChI=1S/C27H25N5O6S/c1-17-12-14-20(15-13-17)39(37,38)30-29-22(27(34)28-21-9-5-4-8-18(21)2)16-25(33)26-19(3)31(35)23-10-6-7-11-24(23)32(26)36/h4-15,30H,16H2,1-3H3,(H,28,34)/b29-22-.
What are the key properties of (2Z)-4-(3-methyl-4-oxido-1-oxoquinoxalin-1-ium-2-yl)-N-(2-methylphenyl)-2-[(4-methylphenyl)sulfonylhydrazinylidene]-4-oxobutanamide?
(2Z)-4-(3-methyl-4-oxido-1-oxoquinoxalin-1-ium-2-yl)-N-(2-methylphenyl)-2-[(4-methylphenyl)sulfonylhydrazinylidene]-4-oxobutanamide has a molecular weight of 547.59 g/mol, XLogP of 3.37, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-4-(3-methyl-4-oxido-1-oxoquinoxalin-1-ium-2-yl)-N-(2-methylphenyl)-2-[(4-methylphenyl)sulfonylhydrazinylidene]-4-oxobutanamide is sourced from PubChem (CID 5479832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).