Y4N
Summary
| Name: | N-[(3,4-dichlorophenyl)methyl]-2-{4-oxo-6-[4-(4-sulfamoylbutanoyl)piperazin-1-yl]quinazolin-3(4H)-yl}acetamide |
| Formula: | C25 H28 Cl2 N6 O5 S |
| Formal charge: | 0 |
| Formula weight: | 595.498 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | N-[(3,4-dichlorophenyl)methyl]-2-{4-oxo-6-[4-(4-sulfamoylbutanoyl)piperazin-1-yl]quinazolin-3(4H)-yl}acetamide |
| OpenEye OEToolkits | 2.0.7 | ~{N}-[(3,4-dichlorophenyl)methyl]-2-[4-oxidanylidene-6-[4-(4-sulfamoylbutanoyl)piperazin-1-yl]quinazolin-3-yl]ethanamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C(CCCS(N)(=O)=O)N1CCN(CC1)c1cc2C(=O)N(CC(=O)NCc3ccc(Cl)c(Cl)c3)C=Nc2cc1 |
| InChI | InChI | 1.06 | InChI=1S/C25H28Cl2N6O5S/c26-20-5-3-17(12-21(20)27)14-29-23(34)15-33-16-30-22-6-4-18(13-19(22)25(33)36)31-7-9-32(10-8-31)24(35)2-1-11-39(28,37)38/h3-6,12-13,16H,1-2,7-11,14-15H2,(H,29,34)(H2,28,37,38) |
| InChIKey | InChI | 1.06 | PYOCFAOKLJFTGQ-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | N[S](=O)(=O)CCCC(=O)N1CCN(CC1)c2ccc3N=CN(CC(=O)NCc4ccc(Cl)c(Cl)c4)C(=O)c3c2 |
| SMILES | CACTVS | 3.385 | N[S](=O)(=O)CCCC(=O)N1CCN(CC1)c2ccc3N=CN(CC(=O)NCc4ccc(Cl)c(Cl)c4)C(=O)c3c2 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | c1cc(c(cc1CNC(=O)CN2C=Nc3ccc(cc3C2=O)N4CCN(CC4)C(=O)CCCS(=O)(=O)N)Cl)Cl |
| SMILES | OpenEye OEToolkits | 2.0.7 | c1cc(c(cc1CNC(=O)CN2C=Nc3ccc(cc3C2=O)N4CCN(CC4)C(=O)CCCS(=O)(=O)N)Cl)Cl |
