A1IZC
Summary
| Name: | ~{N}-(3-chloranyl-4-methoxy-phenyl)-~{N}-[(1~{S})-2-oxidanylidene-2-[(phenylmethyl)amino]-1-(4-sulfamoylphenyl)ethyl]prop-2-ynamide |
| Synonyms: | N-(2-(benzylamino)-2-oxo-1-(4-sulfamoylphenyl)ethyl)-N-(3-chloro-4-methoxyphenyl)propiolamide |
| Formula: | C25 H22 Cl N3 O5 S |
| Formal charge: | 0 |
| Formula weight: | 511.977 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | ~{N}-(3-chloranyl-4-methoxy-phenyl)-~{N}-[(1~{S})-2-oxidanylidene-2-[(phenylmethyl)amino]-1-(4-sulfamoylphenyl)ethyl]prop-2-ynamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.06 | InChI=1S/C25H22ClN3O5S/c1-3-23(30)29(19-11-14-22(34-2)21(26)15-19)24(18-9-12-20(13-10-18)35(27,32)33)25(31)28-16-17-7-5-4-6-8-17/h1,4-15,24H,16H2,2H3,(H,28,31)(H2,27,32,33)/t24-/m1/s1 |
| InChIKey | InChI | 1.06 | RIRHXJNXTHMIAC-XMMPIXPASA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | COc1ccc(cc1Cl)N([C@H](C(=O)NCc2ccccc2)c3ccc(cc3)[S](N)(=O)=O)C(=O)C#C |
| SMILES | CACTVS | 3.385 | COc1ccc(cc1Cl)N([CH](C(=O)NCc2ccccc2)c3ccc(cc3)[S](N)(=O)=O)C(=O)C#C |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | COc1ccc(cc1Cl)N([C@@H](c2ccc(cc2)S(=O)(=O)N)C(=O)NCc3ccccc3)C(=O)C#C |
| SMILES | OpenEye OEToolkits | 2.0.7 | COc1ccc(cc1Cl)N(C(c2ccc(cc2)S(=O)(=O)N)C(=O)NCc3ccccc3)C(=O)C#C |
