A1C4L
Summary
| Name: | N-benzyl-N-[(3R)-1,1-dioxo-1lambda~6~-thiolan-3-yl]-2-[4-(1H-pyrrol-1-yl)phenyl]acetamide |
| Synonyms: | N-benzyl-N-[(3R)-1,1-dioxo-2,3-dihydro-1H-1lambda~6~-thiophen-3-yl]-2-[4-(1H-pyrrol-1-yl)phenyl]acetamide bound form |
| Formula: | C23 H24 N2 O3 S |
| Formal charge: | 0 |
| Formula weight: | 408.513 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 14.52 | N-benzyl-N-[(3R)-1,1-dioxo-1lambda~6~-thiolan-3-yl]-2-[4-(1H-pyrrol-1-yl)phenyl]acetamide |
| OpenEye OEToolkits | 3.1.0.0 | ~{N}-[(3~{R})-1,1-bis(oxidanylidene)thiolan-3-yl]-~{N}-(phenylmethyl)-2-(4-pyrrol-1-ylphenyl)ethanamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 14.52 | O=S1(=O)CCC(C1)N(Cc1ccccc1)C(=O)Cc1ccc(cc1)n1cccc1 |
| InChI | InChI | 1.06 | InChI=1S/C23H24N2O3S/c26-23(16-19-8-10-21(11-9-19)24-13-4-5-14-24)25(17-20-6-2-1-3-7-20)22-12-15-29(27,28)18-22/h1-11,13-14,22H,12,15-18H2/t22-/m1/s1 |
| InChIKey | InChI | 1.06 | BPARLPCOKXFMCX-JOCHJYFZSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | O=C(Cc1ccc(cc1)n2cccc2)N(Cc3ccccc3)[C@@H]4CC[S](=O)(=O)C4 |
| SMILES | CACTVS | 3.385 | O=C(Cc1ccc(cc1)n2cccc2)N(Cc3ccccc3)[CH]4CC[S](=O)(=O)C4 |
| SMILES_CANONICAL | OpenEye OEToolkits | 3.1.0.0 | c1ccc(cc1)CN([C@@H]2CCS(=O)(=O)C2)C(=O)Cc3ccc(cc3)n4cccc4 |
| SMILES | OpenEye OEToolkits | 3.1.0.0 | c1ccc(cc1)CN(C2CCS(=O)(=O)C2)C(=O)Cc3ccc(cc3)n4cccc4 |
