YLI
Summary
| Name: | (3aR,4S,9bS)-4-(4-bromophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide |
| Formula: | C18 H17 Br N2 O2 S |
| Formal charge: | 0 |
| Formula weight: | 405.309 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | (3aR,4S,9bS)-4-(4-bromophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide |
| OpenEye OEToolkits | 2.0.7 | (3~{a}~{R},4~{S},9~{b}~{S})-4-(4-bromophenyl)-3~{a},4,5,9~{b}-tetrahydro-3~{H}-cyclopenta[c]quinoline-8-sulfonamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | NS(=O)(=O)c1ccc2NC(C3CC=CC3c2c1)c1ccc(Br)cc1 |
| InChI | InChI | 1.06 | InChI=1S/C18H17BrN2O2S/c19-12-6-4-11(5-7-12)18-15-3-1-2-14(15)16-10-13(24(20,22)23)8-9-17(16)21-18/h1-2,4-10,14-15,18,21H,3H2,(H2,20,22,23)/t14-,15+,18+/m0/s1 |
| InChIKey | InChI | 1.06 | YNCXHXYZTLIZTO-HDMKZQKVSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | N[S](=O)(=O)c1ccc2N[C@@H]([C@@H]3CC=C[C@@H]3c2c1)c4ccc(Br)cc4 |
| SMILES | CACTVS | 3.385 | N[S](=O)(=O)c1ccc2N[CH]([CH]3CC=C[CH]3c2c1)c4ccc(Br)cc4 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | c1cc(ccc1[C@@H]2[C@@H]3CC=C[C@@H]3c4cc(ccc4N2)S(=O)(=O)N)Br |
| SMILES | OpenEye OEToolkits | 2.0.7 | c1cc(ccc1C2C3CC=CC3c4cc(ccc4N2)S(=O)(=O)N)Br |
