16T
Summary
| Name: | 1-[(3S)-1-{[3-(3-chlorophenoxy)-4-hydroxyphenyl]sulfonyl}piperidin-3-yl]-5-methylpyrimidine-2,4(1H,3H)-dione |
| Formula: | C22 H22 Cl N3 O6 S |
| Formal charge: | 0 |
| Formula weight: | 491.945 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | 1-[(3S)-1-{[3-(3-chlorophenoxy)-4-hydroxyphenyl]sulfonyl}piperidin-3-yl]-5-methylpyrimidine-2,4(1H,3H)-dione |
| OpenEye OEToolkits | 1.7.6 | 1-[(3S)-1-[3-(3-chloranylphenoxy)-4-oxidanyl-phenyl]sulfonylpiperidin-3-yl]-5-methyl-pyrimidine-2,4-dione |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=S(=O)(c2cc(Oc1cccc(Cl)c1)c(O)cc2)N4CCCC(N3C=C(C(=O)NC3=O)C)C4 |
| InChI | InChI | 1.03 | InChI=1S/C22H22ClN3O6S/c1-14-12-26(22(29)24-21(14)28)16-5-3-9-25(13-16)33(30,31)18-7-8-19(27)20(11-18)32-17-6-2-4-15(23)10-17/h2,4,6-8,10-12,16,27H,3,5,9,13H2,1H3,(H,24,28,29)/t16-/m0/s1 |
| InChIKey | InChI | 1.03 | IDMZBDJWQBWWLK-INIZCTEOSA-N |
| SMILES_CANONICAL | CACTVS | 3.370 | CC1=CN([C@H]2CCCN(C2)[S](=O)(=O)c3ccc(O)c(Oc4cccc(Cl)c4)c3)C(=O)NC1=O |
| SMILES | CACTVS | 3.370 | CC1=CN([CH]2CCCN(C2)[S](=O)(=O)c3ccc(O)c(Oc4cccc(Cl)c4)c3)C(=O)NC1=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | CC1=CN(C(=O)NC1=O)[C@H]2CCCN(C2)S(=O)(=O)c3ccc(c(c3)Oc4cccc(c4)Cl)O |
| SMILES | OpenEye OEToolkits | 1.7.6 | CC1=CN(C(=O)NC1=O)C2CCCN(C2)S(=O)(=O)c3ccc(c(c3)Oc4cccc(c4)Cl)O |
