3P5
Summary
| Name: | (3S,4S,5R)-3-(3-bromo-4-hydroxybenzyl)-5-[(3-cyclopropylbenzyl)amino]tetrahydro-2H-thiopyran-4-ol 1,1-dioxide |
| Formula: | C22 H26 Br N O4 S |
| Formal charge: | 0 |
| Formula weight: | 480.415 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | (3S,4S,5R)-3-(3-bromo-4-hydroxybenzyl)-5-[(3-cyclopropylbenzyl)amino]tetrahydro-2H-thiopyran-4-ol 1,1-dioxide |
| OpenEye OEToolkits | 1.7.0 | (3S,4S,5R)-3-[(3-bromo-4-hydroxy-phenyl)methyl]-5-[(3-cyclopropylphenyl)methylamino]-1,1-dioxo-thian-4-ol |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=S3(=O)CC(C(O)C(NCc1cccc(c1)C2CC2)C3)Cc4ccc(O)c(Br)c4 |
| SMILES_CANONICAL | CACTVS | 3.370 | O[C@H]1[C@H](Cc2ccc(O)c(Br)c2)C[S](=O)(=O)C[C@@H]1NCc3cccc(c3)C4CC4 |
| SMILES | CACTVS | 3.370 | O[CH]1[CH](Cc2ccc(O)c(Br)c2)C[S](=O)(=O)C[CH]1NCc3cccc(c3)C4CC4 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.0 | c1cc(cc(c1)C2CC2)CN[C@H]3CS(=O)(=O)C[C@H]([C@@H]3O)Cc4ccc(c(c4)Br)O |
| SMILES | OpenEye OEToolkits | 1.7.0 | c1cc(cc(c1)C2CC2)CNC3CS(=O)(=O)CC(C3O)Cc4ccc(c(c4)Br)O |
| InChI | InChI | 1.03 | InChI=1S/C22H26BrNO4S/c23-19-10-14(4-7-21(19)25)8-18-12-29(27,28)13-20(22(18)26)24-11-15-2-1-3-17(9-15)16-5-6-16/h1-4,7,9-10,16,18,20,22,24-26H,5-6,8,11-13H2/t18-,20+,22+/m1/s1 |
| InChIKey | InChI | 1.03 | NDEIDRFQAYLHLT-CBQOVEMMSA-N |
