CI1
(2Z)-4-[(3S)-1-(benzylsulfonyl)-3-(4-chlorobenzyl)piperidin-3-yl]-2-hydroxy-4-oxobut-2-enoic acid
| Created: | 2012-06-04 |
| Last modified: | 2014-09-05 |
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Chemical Details | |
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| Formal Charge | 0 |
| Atom Count | 56 |
| Chiral Atom Count | 1 |
| Bond Count | 58 |
| Aromatic Bond Count | 12 |
Chemical Component Summary | |
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| Name | (2Z)-4-[(3S)-1-(benzylsulfonyl)-3-(4-chlorobenzyl)piperidin-3-yl]-2-hydroxy-4-oxobut-2-enoic acid |
| Systematic Name (OpenEye OEToolkits) | (Z)-4-[(3S)-3-[(4-chlorophenyl)methyl]-1-(phenylmethyl)sulfonyl-piperidin-3-yl]-2-oxidanyl-4-oxidanylidene-but-2-enoic acid |
| Formula | C23 H24 Cl N O6 S |
| Molecular Weight | 477.958 |
| Type | NON-POLYMER |
Chemical Descriptors | |||
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| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=S(=O)(N2CCCC(C(=O)\C=C(/O)C(=O)O)(Cc1ccc(Cl)cc1)C2)Cc3ccccc3 |
| SMILES | CACTVS | 3.385 | OC(=O)C(O)=CC(=O)[C]1(CCCN(C1)[S](=O)(=O)Cc2ccccc2)Cc3ccc(Cl)cc3 |
| SMILES | OpenEye OEToolkits | 1.9.2 | c1ccc(cc1)CS(=O)(=O)N2CCCC(C2)(Cc3ccc(cc3)Cl)C(=O)C=C(C(=O)O)O |
| Canonical SMILES | CACTVS | 3.385 | OC(=O)C(/O)=C/C(=O)[C@@]1(CCCN(C1)[S](=O)(=O)Cc2ccccc2)Cc3ccc(Cl)cc3 |
| Canonical SMILES | OpenEye OEToolkits | 1.9.2 | c1ccc(cc1)CS(=O)(=O)N2CCC[C@@](C2)(Cc3ccc(cc3)Cl)C(=O)/C=C(/C(=O)O)\O |
| InChI | InChI | 1.03 | InChI=1S/C23H24ClNO6S/c24-19-9-7-17(8-10-19)14-23(21(27)13-20(26)22(28)29)11-4-12-25(16-23)32(30,31)15-18-5-2-1-3-6-18/h1-3,5-10,13,26H,4,11-12,14-16H2,(H,28,29)/b20-13-/t23-/m0/s1 |
| InChIKey | InChI | 1.03 | FCMIBEDVUPBTKX-BXDIUNCMSA-N |
Related Resource References
| Resource Name | Reference |
|---|---|
| PubChem | 60147022 |
