A1AQY
Summary
| Name: | N-{(1R,2P)-6-chloro-5-[(5-chloro-3-methyl-4-oxo-3,4-dihydroquinazolin-6-yl)amino]-4-fluorocyclohexa-2,3,5-trien-1-yl}-3-fluoroazetidine-1-sulfonamide |
| Formula: | C18 H15 Cl2 F2 N5 O3 S |
| Formal charge: | 0 |
| Formula weight: | 490.311 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | N-{2-chloro-3-[(5-chloro-3-methyl-4-oxo-3,4-dihydroquinazolin-6-yl)amino]-4-fluorophenyl}-3-fluoroazetidine-1-sulfonamide |
| OpenEye OEToolkits | 2.0.7 | ~{N}-[2-chloranyl-3-[(5-chloranyl-3-methyl-4-oxidanylidene-quinazolin-6-yl)amino]-4-fluoranyl-phenyl]-3-fluoranyl-azetidine-1-sulfonamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=S(=O)(Nc1ccc(F)c(Nc2ccc3N=CN(C)C(=O)c3c2Cl)c1Cl)N1CC(F)C1 |
| InChI | InChI | 1.06 | InChI=1S/C18H15Cl2F2N5O3S/c1-26-8-23-11-4-5-12(15(19)14(11)18(26)28)24-17-10(22)2-3-13(16(17)20)25-31(29,30)27-6-9(21)7-27/h2-5,8-9,24-25H,6-7H2,1H3 |
| InChIKey | InChI | 1.06 | SHENFUUACGRLOZ-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CN1C=Nc2ccc(Nc3c(F)ccc(N[S](=O)(=O)N4CC(F)C4)c3Cl)c(Cl)c2C1=O |
| SMILES | CACTVS | 3.385 | CN1C=Nc2ccc(Nc3c(F)ccc(N[S](=O)(=O)N4CC(F)C4)c3Cl)c(Cl)c2C1=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CN1C=Nc2ccc(c(c2C1=O)Cl)Nc3c(ccc(c3Cl)NS(=O)(=O)N4CC(C4)F)F |
| SMILES | OpenEye OEToolkits | 2.0.7 | CN1C=Nc2ccc(c(c2C1=O)Cl)Nc3c(ccc(c3Cl)NS(=O)(=O)N4CC(C4)F)F |
