About (4-methoxycarbonylphenyl)methyl 3-[[2-chloro-5-(trifluoromethyl)phenyl]-[(4-methoxycarbonylphenyl)methyl]sulfamoyl]benzoate
(4-methoxycarbonylphenyl)methyl 3-[[2-chloro-5-(trifluoromethyl)phenyl]-[(4-methoxycarbonylphenyl)methyl]sulfamoyl]benzoate (PubChem CID 3962017) has the molecular formula C32H25ClF3NO8S
and a molecular weight of 676.06 g/mol. Its IUPAC name is (4-methoxycarbonylphenyl)methyl 3-[[2-chloro-5-(trifluoromethyl)phenyl]-[(4-methoxycarbonylphenyl)methyl]sulfamoyl]benzoate.
Molecular Properties
| Compound Name | (4-methoxycarbonylphenyl)methyl 3-[[2-chloro-5-(trifluoromethyl)phenyl]-[(4-methoxycarbonylphenyl)methyl]sulfamoyl]benzoate |
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| PubChem CID | 3962017 |
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| Molecular Formula | C32H25ClF3NO8S |
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| Molecular Weight | 676.06 g/mol |
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| Exact Mass | 675.09 |
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| IUPAC Name | (4-methoxycarbonylphenyl)methyl 3-[[2-chloro-5-(trifluoromethyl)phenyl]-[(4-methoxycarbonylphenyl)methyl]sulfamoyl]benzoate |
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| SMILES | COC(=O)c1ccc(COC(=O)c2cccc(S(=O)(=O)N(Cc3ccc(C(=O)OC)cc3)c3cc(C(F)(F)F)ccc3Cl)c2)cc1 |
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| InChI | InChI=1S/C32H25ClF3NO8S/c1-43-29(38)22-10-6-20(7-11-22)18-37(28-17-25(32(34,35)36)14-15-27(28)33)46(41,42)26-5-3-4-24(16-26)31(40)45-19-21-8-12-23(13-9-21)30(39)44-2/h3-17H,18-19H2,1-2H3 |
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| InChIKey | ZBDAISYUUSHUMQ-UHFFFAOYSA-N |
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| XLogP | 6.68 |
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| TPSA | 116.28 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 | 46 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 676.06 |
| LogP ≤ 5 | 6.68 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 8 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of (4-methoxycarbonylphenyl)methyl 3-[[2-chloro-5-(trifluoromethyl)phenyl]-[(4-methoxycarbonylphenyl)methyl]sulfamoyl]benzoate?
The IUPAC name of (4-methoxycarbonylphenyl)methyl 3-[[2-chloro-5-(trifluoromethyl)phenyl]-[(4-methoxycarbonylphenyl)methyl]sulfamoyl]benzoate (CID 3962017) is (4-methoxycarbonylphenyl)methyl 3-[[2-chloro-5-(trifluoromethyl)phenyl]-[(4-methoxycarbonylphenyl)methyl]sulfamoyl]benzoate.
What is the SMILES notation for (4-methoxycarbonylphenyl)methyl 3-[[2-chloro-5-(trifluoromethyl)phenyl]-[(4-methoxycarbonylphenyl)methyl]sulfamoyl]benzoate?
The canonical SMILES for (4-methoxycarbonylphenyl)methyl 3-[[2-chloro-5-(trifluoromethyl)phenyl]-[(4-methoxycarbonylphenyl)methyl]sulfamoyl]benzoate is COC(=O)c1ccc(COC(=O)c2cccc(S(=O)(=O)N(Cc3ccc(C(=O)OC)cc3)c3cc(C(F)(F)F)ccc3Cl)c2)cc1.
What is the InChIKey of (4-methoxycarbonylphenyl)methyl 3-[[2-chloro-5-(trifluoromethyl)phenyl]-[(4-methoxycarbonylphenyl)methyl]sulfamoyl]benzoate?
The InChIKey is ZBDAISYUUSHUMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H25ClF3NO8S/c1-43-29(38)22-10-6-20(7-11-22)18-37(28-17-25(32(34,35)36)14-15-27(28)33)46(41,42)26-5-3-4-24(16-26)31(40)45-19-21-8-12-23(13-9-21)30(39)44-2/h3-17H,18-19H2,1-2H3.
What are the key properties of (4-methoxycarbonylphenyl)methyl 3-[[2-chloro-5-(trifluoromethyl)phenyl]-[(4-methoxycarbonylphenyl)methyl]sulfamoyl]benzoate?
(4-methoxycarbonylphenyl)methyl 3-[[2-chloro-5-(trifluoromethyl)phenyl]-[(4-methoxycarbonylphenyl)methyl]sulfamoyl]benzoate has a molecular weight of 676.06 g/mol, XLogP of 6.68, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methoxycarbonylphenyl)methyl 3-[[2-chloro-5-(trifluoromethyl)phenyl]-[(4-methoxycarbonylphenyl)methyl]sulfamoyl]benzoate is sourced from PubChem (CID 3962017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).