A1CDK
6-(azetidin-1-yl)-N-(2-ethoxy-6-methoxybenzene-1-sulfonyl)-4-fluoro-1-benzofuran-2-carboxamide
| Created: | 2025-05-21 |
| Last modified: | 2026-02-11 |
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Chemical Details | |
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| Formal Charge | 0 |
| Atom Count | 52 |
| Chiral Atom Count | 0 |
| Bond Count | 55 |
| Aromatic Bond Count | 16 |
Chemical Component Summary | |
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| Name | 6-(azetidin-1-yl)-N-(2-ethoxy-6-methoxybenzene-1-sulfonyl)-4-fluoro-1-benzofuran-2-carboxamide |
| Systematic Name (OpenEye OEToolkits) | 6-(azetidin-1-yl)-~{N}-(2-ethoxy-6-methoxy-phenyl)sulfonyl-4-fluoranyl-1-benzofuran-2-carboxamide |
| Formula | C21 H21 F N2 O6 S |
| Molecular Weight | 448.465 |
| Type | NON-POLYMER |
Chemical Descriptors | |||
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| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 14.52 | COc1cccc(OCC)c1S(=O)(=O)NC(=O)c1cc2c(F)cc(cc2o1)N1CCC1 |
| SMILES | CACTVS | 3.385 | CCOc1cccc(OC)c1[S](=O)(=O)NC(=O)c2oc3cc(cc(F)c3c2)N4CCC4 |
| SMILES | OpenEye OEToolkits | 3.1.0.0 | CCOc1cccc(c1S(=O)(=O)NC(=O)c2cc3c(o2)cc(cc3F)N4CCC4)OC |
| Canonical SMILES | CACTVS | 3.385 | CCOc1cccc(OC)c1[S](=O)(=O)NC(=O)c2oc3cc(cc(F)c3c2)N4CCC4 |
| Canonical SMILES | OpenEye OEToolkits | 3.1.0.0 | CCOc1cccc(c1S(=O)(=O)NC(=O)c2cc3c(o2)cc(cc3F)N4CCC4)OC |
| InChI | InChI | 1.06 | InChI=1S/C21H21FN2O6S/c1-3-29-17-7-4-6-16(28-2)20(17)31(26,27)23-21(25)19-12-14-15(22)10-13(11-18(14)30-19)24-8-5-9-24/h4,6-7,10-12H,3,5,8-9H2,1-2H3,(H,23,25) |
| InChIKey | InChI | 1.06 | KTEYNNFSAYGDIO-UHFFFAOYSA-N |
Related Resource References
| Resource Name | Reference |
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| PubChem | 167018620 |
