1B3
Summary
| Name: | N-{[3-(4-amino-2-chloroquinazolin-7-yl)phenyl]sulfonyl}-L-threoninamide |
| Formula: | C18 H18 Cl N5 O4 S |
| Formal charge: | 0 |
| Formula weight: | 435.885 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | N-{[3-(4-amino-2-chloroquinazolin-7-yl)phenyl]sulfonyl}-L-threoninamide |
| OpenEye OEToolkits | 1.7.6 | (2S,3R)-2-azanyl-N-[3-(4-azanyl-2-chloranyl-quinazolin-7-yl)phenyl]sulfonyl-3-oxidanyl-butanamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C(NS(=O)(=O)c3cccc(c2ccc1c(nc(Cl)nc1N)c2)c3)C(N)C(O)C |
| InChI | InChI | 1.03 | InChI=1S/C18H18ClN5O4S/c1-9(25)15(20)17(26)24-29(27,28)12-4-2-3-10(7-12)11-5-6-13-14(8-11)22-18(19)23-16(13)21/h2-9,15,25H,20H2,1H3,(H,24,26)(H2,21,22,23)/t9-,15+/m1/s1 |
| InChIKey | InChI | 1.03 | MSFGWBJSNPMREF-PSLIRLAXSA-N |
| SMILES_CANONICAL | CACTVS | 3.370 | C[C@@H](O)[C@H](N)C(=O)N[S](=O)(=O)c1cccc(c1)c2ccc3c(N)nc(Cl)nc3c2 |
| SMILES | CACTVS | 3.370 | C[CH](O)[CH](N)C(=O)N[S](=O)(=O)c1cccc(c1)c2ccc3c(N)nc(Cl)nc3c2 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | C[C@H]([C@@H](C(=O)NS(=O)(=O)c1cccc(c1)c2ccc3c(c2)nc(nc3N)Cl)N)O |
| SMILES | OpenEye OEToolkits | 1.7.6 | CC(C(C(=O)NS(=O)(=O)c1cccc(c1)c2ccc3c(c2)nc(nc3N)Cl)N)O |
