About methyl 5-[bis(methylsulfonyl)amino]-2-[2-[3-tert-butyl-2-methoxy-5-(2-phenylmethoxy-3-pyridinyl)phenyl]ethynyl]benzoate
methyl 5-[bis(methylsulfonyl)amino]-2-[2-[3-tert-butyl-2-methoxy-5-(2-phenylmethoxy-3-pyridinyl)phenyl]ethynyl]benzoate (PubChem CID 59583439) has the molecular formula C35H36N2O8S2
and a molecular weight of 676.81 g/mol. Its IUPAC name is methyl 5-[bis(methylsulfonyl)amino]-2-[2-[3-tert-butyl-2-methoxy-5-(2-phenylmethoxy-3-pyridinyl)phenyl]ethynyl]benzoate.
Molecular Properties
| Compound Name | methyl 5-[bis(methylsulfonyl)amino]-2-[2-[3-tert-butyl-2-methoxy-5-(2-phenylmethoxy-3-pyridinyl)phenyl]ethynyl]benzoate |
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| PubChem CID | 59583439 |
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| Molecular Formula | C35H36N2O8S2 |
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| Molecular Weight | 676.81 g/mol |
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| Exact Mass | 676.19 |
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| IUPAC Name | methyl 5-[bis(methylsulfonyl)amino]-2-[2-[3-tert-butyl-2-methoxy-5-(2-phenylmethoxy-3-pyridinyl)phenyl]ethynyl]benzoate |
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| SMILES | COC(=O)c1cc(N(S(C)(=O)=O)S(C)(=O)=O)ccc1C#Cc1cc(-c2cccnc2OCc2ccccc2)cc(C(C)(C)C)c1OC |
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| InChI | InChI=1S/C35H36N2O8S2/c1-35(2,3)31-21-27(29-14-11-19-36-33(29)45-23-24-12-9-8-10-13-24)20-26(32(31)43-4)16-15-25-17-18-28(22-30(25)34(38)44-5)37(46(6,39)40)47(7,41)42/h8-14,17-22H,23H2,1-7H3 |
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| InChIKey | PTQUCAKRCFFNIT-UHFFFAOYSA-N |
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| XLogP | 5.55 |
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| TPSA | 129.17 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 9 |
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| Rotatable Bonds | 9 |
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| Heavy Atoms | 47 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 676.81 |
| LogP ≤ 5 | 5.55 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 9 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'triple_bond', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of methyl 5-[bis(methylsulfonyl)amino]-2-[2-[3-tert-butyl-2-methoxy-5-(2-phenylmethoxy-3-pyridinyl)phenyl]ethynyl]benzoate?
The IUPAC name of methyl 5-[bis(methylsulfonyl)amino]-2-[2-[3-tert-butyl-2-methoxy-5-(2-phenylmethoxy-3-pyridinyl)phenyl]ethynyl]benzoate (CID 59583439) is methyl 5-[bis(methylsulfonyl)amino]-2-[2-[3-tert-butyl-2-methoxy-5-(2-phenylmethoxy-3-pyridinyl)phenyl]ethynyl]benzoate.
What is the SMILES notation for methyl 5-[bis(methylsulfonyl)amino]-2-[2-[3-tert-butyl-2-methoxy-5-(2-phenylmethoxy-3-pyridinyl)phenyl]ethynyl]benzoate?
The canonical SMILES for methyl 5-[bis(methylsulfonyl)amino]-2-[2-[3-tert-butyl-2-methoxy-5-(2-phenylmethoxy-3-pyridinyl)phenyl]ethynyl]benzoate is COC(=O)c1cc(N(S(C)(=O)=O)S(C)(=O)=O)ccc1C#Cc1cc(-c2cccnc2OCc2ccccc2)cc(C(C)(C)C)c1OC.
What is the InChIKey of methyl 5-[bis(methylsulfonyl)amino]-2-[2-[3-tert-butyl-2-methoxy-5-(2-phenylmethoxy-3-pyridinyl)phenyl]ethynyl]benzoate?
The InChIKey is PTQUCAKRCFFNIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H36N2O8S2/c1-35(2,3)31-21-27(29-14-11-19-36-33(29)45-23-24-12-9-8-10-13-24)20-26(32(31)43-4)16-15-25-17-18-28(22-30(25)34(38)44-5)37(46(6,39)40)47(7,41)42/h8-14,17-22H,23H2,1-7H3.
What are the key properties of methyl 5-[bis(methylsulfonyl)amino]-2-[2-[3-tert-butyl-2-methoxy-5-(2-phenylmethoxy-3-pyridinyl)phenyl]ethynyl]benzoate?
methyl 5-[bis(methylsulfonyl)amino]-2-[2-[3-tert-butyl-2-methoxy-5-(2-phenylmethoxy-3-pyridinyl)phenyl]ethynyl]benzoate has a molecular weight of 676.81 g/mol, XLogP of 5.55, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[bis(methylsulfonyl)amino]-2-[2-[3-tert-butyl-2-methoxy-5-(2-phenylmethoxy-3-pyridinyl)phenyl]ethynyl]benzoate is sourced from PubChem (CID 59583439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).