About [4-[3-(3-methoxy-2-pyridinyl)phenyl]sulfonylcyclohexyl] 4-[3-(3-methoxy-2-pyridinyl)phenyl]sulfonylcyclohexane-1-carboxylate
[4-[3-(3-methoxy-2-pyridinyl)phenyl]sulfonylcyclohexyl] 4-[3-(3-methoxy-2-pyridinyl)phenyl]sulfonylcyclohexane-1-carboxylate (PubChem CID 139762294) has the molecular formula C37H40N2O8S2
and a molecular weight of 704.87 g/mol. Its IUPAC name is [4-[3-(3-methoxy-2-pyridinyl)phenyl]sulfonylcyclohexyl] 4-[3-(3-methoxy-2-pyridinyl)phenyl]sulfonylcyclohexane-1-carboxylate.
Molecular Properties
| Compound Name | [4-[3-(3-methoxy-2-pyridinyl)phenyl]sulfonylcyclohexyl] 4-[3-(3-methoxy-2-pyridinyl)phenyl]sulfonylcyclohexane-1-carboxylate |
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| PubChem CID | 139762294 |
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| Molecular Formula | C37H40N2O8S2 |
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| Molecular Weight | 704.87 g/mol |
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| Exact Mass | 704.22 |
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| IUPAC Name | [4-[3-(3-methoxy-2-pyridinyl)phenyl]sulfonylcyclohexyl] 4-[3-(3-methoxy-2-pyridinyl)phenyl]sulfonylcyclohexane-1-carboxylate |
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| SMILES | COc1cccnc1-c1cccc(S(=O)(=O)C2CCC(OC(=O)C3CCC(S(=O)(=O)c4cccc(-c5ncccc5OC)c4)CC3)CC2)c1 |
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| InChI | InChI=1S/C37H40N2O8S2/c1-45-33-11-5-21-38-35(33)26-7-3-9-31(23-26)48(41,42)29-17-13-25(14-18-29)37(40)47-28-15-19-30(20-16-28)49(43,44)32-10-4-8-27(24-32)36-34(46-2)12-6-22-39-36/h3-12,21-25,28-30H,13-20H2,1-2H3 |
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| InChIKey | WBSAUQSCLYJNKV-UHFFFAOYSA-N |
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| XLogP | 6.49 |
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| TPSA | 138.82 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 10 |
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| Rotatable Bonds | 10 |
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| Heavy Atoms | 49 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 704.87 |
| LogP ≤ 5 | 6.49 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 10 |
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Frequently Asked Questions
What is the IUPAC name of [4-[3-(3-methoxy-2-pyridinyl)phenyl]sulfonylcyclohexyl] 4-[3-(3-methoxy-2-pyridinyl)phenyl]sulfonylcyclohexane-1-carboxylate?
The IUPAC name of [4-[3-(3-methoxy-2-pyridinyl)phenyl]sulfonylcyclohexyl] 4-[3-(3-methoxy-2-pyridinyl)phenyl]sulfonylcyclohexane-1-carboxylate (CID 139762294) is [4-[3-(3-methoxy-2-pyridinyl)phenyl]sulfonylcyclohexyl] 4-[3-(3-methoxy-2-pyridinyl)phenyl]sulfonylcyclohexane-1-carboxylate.
What is the SMILES notation for [4-[3-(3-methoxy-2-pyridinyl)phenyl]sulfonylcyclohexyl] 4-[3-(3-methoxy-2-pyridinyl)phenyl]sulfonylcyclohexane-1-carboxylate?
The canonical SMILES for [4-[3-(3-methoxy-2-pyridinyl)phenyl]sulfonylcyclohexyl] 4-[3-(3-methoxy-2-pyridinyl)phenyl]sulfonylcyclohexane-1-carboxylate is COc1cccnc1-c1cccc(S(=O)(=O)C2CCC(OC(=O)C3CCC(S(=O)(=O)c4cccc(-c5ncccc5OC)c4)CC3)CC2)c1.
What is the InChIKey of [4-[3-(3-methoxy-2-pyridinyl)phenyl]sulfonylcyclohexyl] 4-[3-(3-methoxy-2-pyridinyl)phenyl]sulfonylcyclohexane-1-carboxylate?
The InChIKey is WBSAUQSCLYJNKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H40N2O8S2/c1-45-33-11-5-21-38-35(33)26-7-3-9-31(23-26)48(41,42)29-17-13-25(14-18-29)37(40)47-28-15-19-30(20-16-28)49(43,44)32-10-4-8-27(24-32)36-34(46-2)12-6-22-39-36/h3-12,21-25,28-30H,13-20H2,1-2H3.
What are the key properties of [4-[3-(3-methoxy-2-pyridinyl)phenyl]sulfonylcyclohexyl] 4-[3-(3-methoxy-2-pyridinyl)phenyl]sulfonylcyclohexane-1-carboxylate?
[4-[3-(3-methoxy-2-pyridinyl)phenyl]sulfonylcyclohexyl] 4-[3-(3-methoxy-2-pyridinyl)phenyl]sulfonylcyclohexane-1-carboxylate has a molecular weight of 704.87 g/mol, XLogP of 6.49, 10 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[3-(3-methoxy-2-pyridinyl)phenyl]sulfonylcyclohexyl] 4-[3-(3-methoxy-2-pyridinyl)phenyl]sulfonylcyclohexane-1-carboxylate is sourced from PubChem (CID 139762294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).