About ethyl 2-(3-benzyl-5-hydroxy-2-oxoimidazol-1-yl)-3-(2-chloro-4-dodecylsulfonylanilino)-3-oxopropanoate
ethyl 2-(3-benzyl-5-hydroxy-2-oxoimidazol-1-yl)-3-(2-chloro-4-dodecylsulfonylanilino)-3-oxopropanoate (PubChem CID 54141198) has the molecular formula C33H44ClN3O7S
and a molecular weight of 662.25 g/mol. Its IUPAC name is ethyl 2-(3-benzyl-5-hydroxy-2-oxoimidazol-1-yl)-3-(2-chloro-4-dodecylsulfonylanilino)-3-oxopropanoate.
Molecular Properties
| Compound Name | ethyl 2-(3-benzyl-5-hydroxy-2-oxoimidazol-1-yl)-3-(2-chloro-4-dodecylsulfonylanilino)-3-oxopropanoate |
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| PubChem CID | 54141198 |
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| Molecular Formula | C33H44ClN3O7S |
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| Molecular Weight | 662.25 g/mol |
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| Exact Mass | 661.26 |
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| IUPAC Name | ethyl 2-(3-benzyl-5-hydroxy-2-oxoimidazol-1-yl)-3-(2-chloro-4-dodecylsulfonylanilino)-3-oxopropanoate |
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| SMILES | CCCCCCCCCCCCS(=O)(=O)c1ccc(NC(=O)C(C(=O)OCC)n2c(O)cn(Cc3ccccc3)c2=O)c(Cl)c1 |
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| InChI | InChI=1S/C33H44ClN3O7S/c1-3-5-6-7-8-9-10-11-12-16-21-45(42,43)26-19-20-28(27(34)22-26)35-31(39)30(32(40)44-4-2)37-29(38)24-36(33(37)41)23-25-17-14-13-15-18-25/h13-15,17-20,22,24,30,38H,3-12,16,21,23H2,1-2H3,(H,35,39) |
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| InChIKey | OBFNMFMOASSACB-UHFFFAOYSA-N |
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| XLogP | 6.49 |
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| TPSA | 136.70 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 9 |
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| Rotatable Bonds | 19 |
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| Heavy Atoms | 45 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 662.25 |
| LogP ≤ 5 | 6.49 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 9 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of ethyl 2-(3-benzyl-5-hydroxy-2-oxoimidazol-1-yl)-3-(2-chloro-4-dodecylsulfonylanilino)-3-oxopropanoate?
The IUPAC name of ethyl 2-(3-benzyl-5-hydroxy-2-oxoimidazol-1-yl)-3-(2-chloro-4-dodecylsulfonylanilino)-3-oxopropanoate (CID 54141198) is ethyl 2-(3-benzyl-5-hydroxy-2-oxoimidazol-1-yl)-3-(2-chloro-4-dodecylsulfonylanilino)-3-oxopropanoate.
What is the SMILES notation for ethyl 2-(3-benzyl-5-hydroxy-2-oxoimidazol-1-yl)-3-(2-chloro-4-dodecylsulfonylanilino)-3-oxopropanoate?
The canonical SMILES for ethyl 2-(3-benzyl-5-hydroxy-2-oxoimidazol-1-yl)-3-(2-chloro-4-dodecylsulfonylanilino)-3-oxopropanoate is CCCCCCCCCCCCS(=O)(=O)c1ccc(NC(=O)C(C(=O)OCC)n2c(O)cn(Cc3ccccc3)c2=O)c(Cl)c1.
What is the InChIKey of ethyl 2-(3-benzyl-5-hydroxy-2-oxoimidazol-1-yl)-3-(2-chloro-4-dodecylsulfonylanilino)-3-oxopropanoate?
The InChIKey is OBFNMFMOASSACB-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H44ClN3O7S/c1-3-5-6-7-8-9-10-11-12-16-21-45(42,43)26-19-20-28(27(34)22-26)35-31(39)30(32(40)44-4-2)37-29(38)24-36(33(37)41)23-25-17-14-13-15-18-25/h13-15,17-20,22,24,30,38H,3-12,16,21,23H2,1-2H3,(H,35,39).
What are the key properties of ethyl 2-(3-benzyl-5-hydroxy-2-oxoimidazol-1-yl)-3-(2-chloro-4-dodecylsulfonylanilino)-3-oxopropanoate?
ethyl 2-(3-benzyl-5-hydroxy-2-oxoimidazol-1-yl)-3-(2-chloro-4-dodecylsulfonylanilino)-3-oxopropanoate has a molecular weight of 662.25 g/mol, XLogP of 6.49, 19 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(3-benzyl-5-hydroxy-2-oxoimidazol-1-yl)-3-(2-chloro-4-dodecylsulfonylanilino)-3-oxopropanoate is sourced from PubChem (CID 54141198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).