CIE
2-[[[[(4-CHLORO-6-METHOXY-2-PYRIMIDINYL)AMINO]CARBONYL]AMINO]SULFONYL]BENZOIC ACID ETHYL ESTER
| Created: | 2002-11-01 |
| Last modified: | 2021-03-01 |
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Chemical Details | |
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| Formal Charge | 0 |
| Atom Count | 42 |
| Chiral Atom Count | 0 |
| Bond Count | 43 |
| Aromatic Bond Count | 12 |
Chemical Component Summary | |
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| Name | 2-[[[[(4-CHLORO-6-METHOXY-2-PYRIMIDINYL)AMINO]CARBONYL]AMINO]SULFONYL]BENZOIC ACID ETHYL ESTER |
| Synonyms | CHLORIMURON ETHYL |
| Systematic Name (OpenEye OEToolkits) | ethyl 2-[(4-chloro-6-methoxy-pyrimidin-2-yl)carbamoylsulfamoyl]benzoate |
| Formula | C15 H15 Cl N4 O6 S |
| Molecular Weight | 414.821 |
| Type | NON-POLYMER |
Chemical Descriptors | |||
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| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 10.04 | O=C(Nc1nc(OC)cc(Cl)n1)NS(=O)(=O)c2ccccc2C(=O)OCC |
| SMILES | CACTVS | 3.341 | CCOC(=O)c1ccccc1[S](=O)(=O)NC(=O)Nc2nc(Cl)cc(OC)n2 |
| SMILES | OpenEye OEToolkits | 1.5.0 | CCOC(=O)c1ccccc1S(=O)(=O)NC(=O)Nc2nc(cc(n2)Cl)OC |
| Canonical SMILES | CACTVS | 3.341 | CCOC(=O)c1ccccc1[S](=O)(=O)NC(=O)Nc2nc(Cl)cc(OC)n2 |
| Canonical SMILES | OpenEye OEToolkits | 1.5.0 | CCOC(=O)c1ccccc1S(=O)(=O)NC(=O)Nc2nc(cc(n2)Cl)OC |
| InChI | InChI | 1.03 | InChI=1S/C15H15ClN4O6S/c1-3-26-13(21)9-6-4-5-7-10(9)27(23,24)20-15(22)19-14-17-11(16)8-12(18-14)25-2/h4-8H,3H2,1-2H3,(H2,17,18,19,20,22) |
| InChIKey | InChI | 1.03 | NSWAMPCUPHPTTC-UHFFFAOYSA-N |
Related Resource References
| Resource Name | Reference |
|---|---|
| PubChem | 56160 |
| ChEMBL | CHEMBL1231791 |
| ChEBI | CHEBI:47319 |
| CCDC/CSD | YOCVOC |
| COD | 2218726 |
