About methyl 4-[[(E)-4-[(4-methoxy-4-oxobut-2-ynyl)-(4-methylphenyl)sulfonylamino]but-2-enyl]-(4-methylphenyl)sulfonylamino]but-2-ynoate
methyl 4-[[(E)-4-[(4-methoxy-4-oxobut-2-ynyl)-(4-methylphenyl)sulfonylamino]but-2-enyl]-(4-methylphenyl)sulfonylamino]but-2-ynoate (PubChem CID 101432825) has the molecular formula C28H30N2O8S2
and a molecular weight of 586.69 g/mol. Its IUPAC name is methyl 4-[[(E)-4-[(4-methoxy-4-oxobut-2-ynyl)-(4-methylphenyl)sulfonylamino]but-2-enyl]-(4-methylphenyl)sulfonylamino]but-2-ynoate.
Molecular Properties
| Compound Name | methyl 4-[[(E)-4-[(4-methoxy-4-oxobut-2-ynyl)-(4-methylphenyl)sulfonylamino]but-2-enyl]-(4-methylphenyl)sulfonylamino]but-2-ynoate |
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| PubChem CID | 101432825 |
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| Molecular Formula | C28H30N2O8S2 |
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| Molecular Weight | 586.69 g/mol |
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| Exact Mass | 586.14 |
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| IUPAC Name | methyl 4-[[(E)-4-[(4-methoxy-4-oxobut-2-ynyl)-(4-methylphenyl)sulfonylamino]but-2-enyl]-(4-methylphenyl)sulfonylamino]but-2-ynoate |
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| SMILES | COC(=O)C#CCN(C/C=C/CN(CC#CC(=O)OC)S(=O)(=O)c1ccc(C)cc1)S(=O)(=O)c1ccc(C)cc1 |
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| InChI | InChI=1S/C28H30N2O8S2/c1-23-11-15-25(16-12-23)39(33,34)29(21-7-9-27(31)37-3)19-5-6-20-30(22-8-10-28(32)38-4)40(35,36)26-17-13-24(2)14-18-26/h5-6,11-18H,19-22H2,1-4H3/b6-5+ |
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| InChIKey | QGOMLSIGVUGWOU-AATRIKPKSA-N |
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| XLogP | 1.89 |
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| TPSA | 127.36 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 10 |
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| Heavy Atoms | 40 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 586.69 |
| LogP ≤ 5 | 1.89 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 8 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_5', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'} |
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Analyze methyl 4-[[(E)-4-[(4-methoxy-4-oxobut-2-ynyl)-(4-methylphenyl)sulfonylamino]but-2-enyl]-(4-methylphenyl)sulfonylamino]but-2-ynoate with MolForge
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Frequently Asked Questions
What is the IUPAC name of methyl 4-[[(E)-4-[(4-methoxy-4-oxobut-2-ynyl)-(4-methylphenyl)sulfonylamino]but-2-enyl]-(4-methylphenyl)sulfonylamino]but-2-ynoate?
The IUPAC name of methyl 4-[[(E)-4-[(4-methoxy-4-oxobut-2-ynyl)-(4-methylphenyl)sulfonylamino]but-2-enyl]-(4-methylphenyl)sulfonylamino]but-2-ynoate (CID 101432825) is methyl 4-[[(E)-4-[(4-methoxy-4-oxobut-2-ynyl)-(4-methylphenyl)sulfonylamino]but-2-enyl]-(4-methylphenyl)sulfonylamino]but-2-ynoate.
What is the SMILES notation for methyl 4-[[(E)-4-[(4-methoxy-4-oxobut-2-ynyl)-(4-methylphenyl)sulfonylamino]but-2-enyl]-(4-methylphenyl)sulfonylamino]but-2-ynoate?
The canonical SMILES for methyl 4-[[(E)-4-[(4-methoxy-4-oxobut-2-ynyl)-(4-methylphenyl)sulfonylamino]but-2-enyl]-(4-methylphenyl)sulfonylamino]but-2-ynoate is COC(=O)C#CCN(C/C=C/CN(CC#CC(=O)OC)S(=O)(=O)c1ccc(C)cc1)S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of methyl 4-[[(E)-4-[(4-methoxy-4-oxobut-2-ynyl)-(4-methylphenyl)sulfonylamino]but-2-enyl]-(4-methylphenyl)sulfonylamino]but-2-ynoate?
The InChIKey is QGOMLSIGVUGWOU-AATRIKPKSA-N. The full InChI is InChI=1S/C28H30N2O8S2/c1-23-11-15-25(16-12-23)39(33,34)29(21-7-9-27(31)37-3)19-5-6-20-30(22-8-10-28(32)38-4)40(35,36)26-17-13-24(2)14-18-26/h5-6,11-18H,19-22H2,1-4H3/b6-5+.
What are the key properties of methyl 4-[[(E)-4-[(4-methoxy-4-oxobut-2-ynyl)-(4-methylphenyl)sulfonylamino]but-2-enyl]-(4-methylphenyl)sulfonylamino]but-2-ynoate?
methyl 4-[[(E)-4-[(4-methoxy-4-oxobut-2-ynyl)-(4-methylphenyl)sulfonylamino]but-2-enyl]-(4-methylphenyl)sulfonylamino]but-2-ynoate has a molecular weight of 586.69 g/mol, XLogP of 1.89, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[(E)-4-[(4-methoxy-4-oxobut-2-ynyl)-(4-methylphenyl)sulfonylamino]but-2-enyl]-(4-methylphenyl)sulfonylamino]but-2-ynoate is sourced from PubChem (CID 101432825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).