7KK
4-bromo-N-{3,5-dichloro-4-[(quinolin-3-yl)oxy]phenyl}-2,5-difluorobenzene-1-sulfonamide
| Created: | 2016-11-04 |
| Last modified: | 2017-05-24 |
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Chemical Details | |
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| Formal Charge | 0 |
| Atom Count | 43 |
| Chiral Atom Count | 0 |
| Bond Count | 46 |
| Aromatic Bond Count | 23 |
Chemical Component Summary | |
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| Name | 4-bromo-N-{3,5-dichloro-4-[(quinolin-3-yl)oxy]phenyl}-2,5-difluorobenzene-1-sulfonamide |
| Systematic Name (OpenEye OEToolkits) | ~{N}-[3,5-bis(chloranyl)-4-quinolin-3-yloxy-phenyl]-4-bromanyl-2,5-bis(fluoranyl)benzenesulfonamide |
| Formula | C21 H11 Br Cl2 F2 N2 O3 S |
| Molecular Weight | 560.195 |
| Type | NON-POLYMER |
Chemical Descriptors | |||
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| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | c2(c(c(cc(NS(c1c(cc(c(c1)F)Br)F)(=O)=O)c2)Cl)Oc4cc3ccccc3nc4)Cl |
| SMILES | CACTVS | 3.385 | Fc1cc(c(F)cc1Br)[S](=O)(=O)Nc2cc(Cl)c(Oc3cnc4ccccc4c3)c(Cl)c2 |
| SMILES | OpenEye OEToolkits | 2.0.6 | c1ccc2c(c1)cc(cn2)Oc3c(cc(cc3Cl)NS(=O)(=O)c4cc(c(cc4F)Br)F)Cl |
| Canonical SMILES | CACTVS | 3.385 | Fc1cc(c(F)cc1Br)[S](=O)(=O)Nc2cc(Cl)c(Oc3cnc4ccccc4c3)c(Cl)c2 |
| Canonical SMILES | OpenEye OEToolkits | 2.0.6 | c1ccc2c(c1)cc(cn2)Oc3c(cc(cc3Cl)NS(=O)(=O)c4cc(c(cc4F)Br)F)Cl |
| InChI | InChI | 1.03 | InChI=1S/C21H11BrCl2F2N2O3S/c22-14-8-18(26)20(9-17(14)25)32(29,30)28-12-6-15(23)21(16(24)7-12)31-13-5-11-3-1-2-4-19(11)27-10-13/h1-10,28H |
| InChIKey | InChI | 1.03 | IMNDKCZZKHFDEJ-UHFFFAOYSA-N |
Related Resource References
| Resource Name | Reference |
|---|---|
| PubChem | 126970815 |
| ChEMBL | CHEMBL4090529 |
