About methyl 4-[3-[(4-methoxyphenyl)methylsulfamoyl]-2-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]-4-(trifluoromethyl)phenyl]benzenecarboximidate
methyl 4-[3-[(4-methoxyphenyl)methylsulfamoyl]-2-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]-4-(trifluoromethyl)phenyl]benzenecarboximidate (PubChem CID 118257265) has the molecular formula C32H29F3N6O5S
and a molecular weight of 666.68 g/mol. Its IUPAC name is methyl 4-[3-[(4-methoxyphenyl)methylsulfamoyl]-2-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]-4-(trifluoromethyl)phenyl]benzenecarboximidate.
Molecular Properties
| Compound Name | methyl 4-[3-[(4-methoxyphenyl)methylsulfamoyl]-2-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]-4-(trifluoromethyl)phenyl]benzenecarboximidate |
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| PubChem CID | 118257265 |
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| Molecular Formula | C32H29F3N6O5S |
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| Molecular Weight | 666.68 g/mol |
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| Exact Mass | 666.19 |
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| IUPAC Name | methyl 4-[3-[(4-methoxyphenyl)methylsulfamoyl]-2-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]-4-(trifluoromethyl)phenyl]benzenecarboximidate |
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| SMILES | [H]/N=C(\OC)c1ccc(-c2ccc(C(F)(F)F)c(S(=O)(=O)NCc3ccc(OC)cc3)c2-c2nnnn2Cc2ccc(OC)cc2)cc1 |
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| InChI | InChI=1S/C32H29F3N6O5S/c1-44-24-12-4-20(5-13-24)18-37-47(42,43)29-27(32(33,34)35)17-16-26(22-8-10-23(11-9-22)30(36)46-3)28(29)31-38-39-40-41(31)19-21-6-14-25(45-2)15-7-21/h4-17,36-37H,18-19H2,1-3H3/b36-30- |
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| InChIKey | JBZCFEUSTGZDAS-BBTNWVSFSA-N |
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| XLogP | 5.54 |
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| TPSA | 141.31 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 10 |
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| Rotatable Bonds | 11 |
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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 | 666.68 |
| LogP ≤ 5 | 5.54 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 10 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of methyl 4-[3-[(4-methoxyphenyl)methylsulfamoyl]-2-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]-4-(trifluoromethyl)phenyl]benzenecarboximidate?
The IUPAC name of methyl 4-[3-[(4-methoxyphenyl)methylsulfamoyl]-2-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]-4-(trifluoromethyl)phenyl]benzenecarboximidate (CID 118257265) is methyl 4-[3-[(4-methoxyphenyl)methylsulfamoyl]-2-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]-4-(trifluoromethyl)phenyl]benzenecarboximidate.
What is the SMILES notation for methyl 4-[3-[(4-methoxyphenyl)methylsulfamoyl]-2-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]-4-(trifluoromethyl)phenyl]benzenecarboximidate?
The canonical SMILES for methyl 4-[3-[(4-methoxyphenyl)methylsulfamoyl]-2-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]-4-(trifluoromethyl)phenyl]benzenecarboximidate is [H]/N=C(\OC)c1ccc(-c2ccc(C(F)(F)F)c(S(=O)(=O)NCc3ccc(OC)cc3)c2-c2nnnn2Cc2ccc(OC)cc2)cc1.
What is the InChIKey of methyl 4-[3-[(4-methoxyphenyl)methylsulfamoyl]-2-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]-4-(trifluoromethyl)phenyl]benzenecarboximidate?
The InChIKey is JBZCFEUSTGZDAS-BBTNWVSFSA-N. The full InChI is InChI=1S/C32H29F3N6O5S/c1-44-24-12-4-20(5-13-24)18-37-47(42,43)29-27(32(33,34)35)17-16-26(22-8-10-23(11-9-22)30(36)46-3)28(29)31-38-39-40-41(31)19-21-6-14-25(45-2)15-7-21/h4-17,36-37H,18-19H2,1-3H3/b36-30-.
What are the key properties of methyl 4-[3-[(4-methoxyphenyl)methylsulfamoyl]-2-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]-4-(trifluoromethyl)phenyl]benzenecarboximidate?
methyl 4-[3-[(4-methoxyphenyl)methylsulfamoyl]-2-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]-4-(trifluoromethyl)phenyl]benzenecarboximidate has a molecular weight of 666.68 g/mol, XLogP of 5.54, 11 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[3-[(4-methoxyphenyl)methylsulfamoyl]-2-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]-4-(trifluoromethyl)phenyl]benzenecarboximidate is sourced from PubChem (CID 118257265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).