About 2-[4-[[[5-[(2-chlorophenyl)sulfonylmethylamino]-2-oxopent-3-enyl]amino]methyl]phenyl]-4,5-dihydroimidazole-1-carboxylic acid
2-[4-[[[5-[(2-chlorophenyl)sulfonylmethylamino]-2-oxopent-3-enyl]amino]methyl]phenyl]-4,5-dihydroimidazole-1-carboxylic acid (PubChem CID 69316543) has the molecular formula C23H25ClN4O5S
and a molecular weight of 505.00 g/mol. Its IUPAC name is 2-[4-[[[5-[(2-chlorophenyl)sulfonylmethylamino]-2-oxopent-3-enyl]amino]methyl]phenyl]-4,5-dihydroimidazole-1-carboxylic acid.
Molecular Properties
| Compound Name | 2-[4-[[[5-[(2-chlorophenyl)sulfonylmethylamino]-2-oxopent-3-enyl]amino]methyl]phenyl]-4,5-dihydroimidazole-1-carboxylic acid |
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| PubChem CID | 69316543 |
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| Molecular Formula | C23H25ClN4O5S |
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| Molecular Weight | 505.00 g/mol |
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| Exact Mass | 504.12 |
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| IUPAC Name | 2-[4-[[[5-[(2-chlorophenyl)sulfonylmethylamino]-2-oxopent-3-enyl]amino]methyl]phenyl]-4,5-dihydroimidazole-1-carboxylic acid |
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| SMILES | O=C(C=CCNCS(=O)(=O)c1ccccc1Cl)CNCc1ccc(C2=NCCN2C(=O)O)cc1 |
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| InChI | InChI=1S/C23H25ClN4O5S/c24-20-5-1-2-6-21(20)34(32,33)16-25-11-3-4-19(29)15-26-14-17-7-9-18(10-8-17)22-27-12-13-28(22)23(30)31/h1-10,25-26H,11-16H2,(H,30,31) |
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| InChIKey | ZHDWALQWLWADRR-UHFFFAOYSA-N |
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| XLogP | 2.32 |
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| TPSA | 128.17 Ų |
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| H-Bond Donors | 3 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 11 |
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| Heavy Atoms | 34 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 505.00 |
| LogP ≤ 5 | 2.32 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 7 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 2-[4-[[[5-[(2-chlorophenyl)sulfonylmethylamino]-2-oxopent-3-enyl]amino]methyl]phenyl]-4,5-dihydroimidazole-1-carboxylic acid?
The IUPAC name of 2-[4-[[[5-[(2-chlorophenyl)sulfonylmethylamino]-2-oxopent-3-enyl]amino]methyl]phenyl]-4,5-dihydroimidazole-1-carboxylic acid (CID 69316543) is 2-[4-[[[5-[(2-chlorophenyl)sulfonylmethylamino]-2-oxopent-3-enyl]amino]methyl]phenyl]-4,5-dihydroimidazole-1-carboxylic acid.
What is the SMILES notation for 2-[4-[[[5-[(2-chlorophenyl)sulfonylmethylamino]-2-oxopent-3-enyl]amino]methyl]phenyl]-4,5-dihydroimidazole-1-carboxylic acid?
The canonical SMILES for 2-[4-[[[5-[(2-chlorophenyl)sulfonylmethylamino]-2-oxopent-3-enyl]amino]methyl]phenyl]-4,5-dihydroimidazole-1-carboxylic acid is O=C(C=CCNCS(=O)(=O)c1ccccc1Cl)CNCc1ccc(C2=NCCN2C(=O)O)cc1.
What is the InChIKey of 2-[4-[[[5-[(2-chlorophenyl)sulfonylmethylamino]-2-oxopent-3-enyl]amino]methyl]phenyl]-4,5-dihydroimidazole-1-carboxylic acid?
The InChIKey is ZHDWALQWLWADRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25ClN4O5S/c24-20-5-1-2-6-21(20)34(32,33)16-25-11-3-4-19(29)15-26-14-17-7-9-18(10-8-17)22-27-12-13-28(22)23(30)31/h1-10,25-26H,11-16H2,(H,30,31).
What are the key properties of 2-[4-[[[5-[(2-chlorophenyl)sulfonylmethylamino]-2-oxopent-3-enyl]amino]methyl]phenyl]-4,5-dihydroimidazole-1-carboxylic acid?
2-[4-[[[5-[(2-chlorophenyl)sulfonylmethylamino]-2-oxopent-3-enyl]amino]methyl]phenyl]-4,5-dihydroimidazole-1-carboxylic acid has a molecular weight of 505.00 g/mol, XLogP of 2.32, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[[5-[(2-chlorophenyl)sulfonylmethylamino]-2-oxopent-3-enyl]amino]methyl]phenyl]-4,5-dihydroimidazole-1-carboxylic acid is sourced from PubChem (CID 69316543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).