About N-[[3-(N'-hydroxycarbamimidoyl)phenyl]methyl]-N'-(2-methylpropyl)-N'-[4-(2-sulfamoylphenyl)phenyl]oxamide
N-[[3-(N'-hydroxycarbamimidoyl)phenyl]methyl]-N'-(2-methylpropyl)-N'-[4-(2-sulfamoylphenyl)phenyl]oxamide (PubChem CID 90766474) has the molecular formula C26H29N5O5S
and a molecular weight of 523.62 g/mol. Its IUPAC name is N-[[3-(N'-hydroxycarbamimidoyl)phenyl]methyl]-N'-(2-methylpropyl)-N'-[4-(2-sulfamoylphenyl)phenyl]oxamide.
Molecular Properties
| Compound Name | N-[[3-(N'-hydroxycarbamimidoyl)phenyl]methyl]-N'-(2-methylpropyl)-N'-[4-(2-sulfamoylphenyl)phenyl]oxamide |
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| PubChem CID | 90766474 |
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| Molecular Formula | C26H29N5O5S |
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| Molecular Weight | 523.62 g/mol |
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| Exact Mass | 523.19 |
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| IUPAC Name | N-[[3-(N'-hydroxycarbamimidoyl)phenyl]methyl]-N'-(2-methylpropyl)-N'-[4-(2-sulfamoylphenyl)phenyl]oxamide |
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| SMILES | CC(C)CN(C(=O)C(=O)NCc1cccc(C(N)=NO)c1)c1ccc(-c2ccccc2S(N)(=O)=O)cc1 |
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| InChI | InChI=1S/C26H29N5O5S/c1-17(2)16-31(26(33)25(32)29-15-18-6-5-7-20(14-18)24(27)30-34)21-12-10-19(11-13-21)22-8-3-4-9-23(22)37(28,35)36/h3-14,17,34H,15-16H2,1-2H3,(H2,27,30)(H,29,32)(H2,28,35,36) |
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| InChIKey | ZMGNEMFHKGKTCH-UHFFFAOYSA-N |
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| XLogP | 2.40 |
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| TPSA | 168.18 Ų |
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| H-Bond Donors | 4 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 37 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 523.62 |
| LogP ≤ 5 | 2.40 |
| H-Bond Donors ≤ 5 | 4 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of N-[[3-(N'-hydroxycarbamimidoyl)phenyl]methyl]-N'-(2-methylpropyl)-N'-[4-(2-sulfamoylphenyl)phenyl]oxamide?
The IUPAC name of N-[[3-(N'-hydroxycarbamimidoyl)phenyl]methyl]-N'-(2-methylpropyl)-N'-[4-(2-sulfamoylphenyl)phenyl]oxamide (CID 90766474) is N-[[3-(N'-hydroxycarbamimidoyl)phenyl]methyl]-N'-(2-methylpropyl)-N'-[4-(2-sulfamoylphenyl)phenyl]oxamide.
What is the SMILES notation for N-[[3-(N'-hydroxycarbamimidoyl)phenyl]methyl]-N'-(2-methylpropyl)-N'-[4-(2-sulfamoylphenyl)phenyl]oxamide?
The canonical SMILES for N-[[3-(N'-hydroxycarbamimidoyl)phenyl]methyl]-N'-(2-methylpropyl)-N'-[4-(2-sulfamoylphenyl)phenyl]oxamide is CC(C)CN(C(=O)C(=O)NCc1cccc(C(N)=NO)c1)c1ccc(-c2ccccc2S(N)(=O)=O)cc1.
What is the InChIKey of N-[[3-(N'-hydroxycarbamimidoyl)phenyl]methyl]-N'-(2-methylpropyl)-N'-[4-(2-sulfamoylphenyl)phenyl]oxamide?
The InChIKey is ZMGNEMFHKGKTCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N5O5S/c1-17(2)16-31(26(33)25(32)29-15-18-6-5-7-20(14-18)24(27)30-34)21-12-10-19(11-13-21)22-8-3-4-9-23(22)37(28,35)36/h3-14,17,34H,15-16H2,1-2H3,(H2,27,30)(H,29,32)(H2,28,35,36).
What are the key properties of N-[[3-(N'-hydroxycarbamimidoyl)phenyl]methyl]-N'-(2-methylpropyl)-N'-[4-(2-sulfamoylphenyl)phenyl]oxamide?
N-[[3-(N'-hydroxycarbamimidoyl)phenyl]methyl]-N'-(2-methylpropyl)-N'-[4-(2-sulfamoylphenyl)phenyl]oxamide has a molecular weight of 523.62 g/mol, XLogP of 2.40, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-(N'-hydroxycarbamimidoyl)phenyl]methyl]-N'-(2-methylpropyl)-N'-[4-(2-sulfamoylphenyl)phenyl]oxamide is sourced from PubChem (CID 90766474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).