25B
Summary
| Name: | (1R,2R)-2-[(4-chlorophenyl)carbonyl]-N-{(1S)-1-[2-(phenylsulfonyl)ethyl]pentyl}cyclohexanecarboxamide |
| Synonyms: | (1R,2R)-2-(4-chlorobenzoyl)-N-((S,E)-1-(phenylsulfonyl)hept-1-en-3-yl)cyclohexanecarboxamide |
| Formula: | C27 H34 Cl N O4 S |
| Formal charge: | 0 |
| Formula weight: | 504.081 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 10.04 | (1R,2R)-2-[(4-chlorophenyl)carbonyl]-N-{(1S)-1-[2-(phenylsulfonyl)ethyl]pentyl}cyclohexanecarboxamide |
| OpenEye OEToolkits | 1.5.0 | (1R,2R)-2-(4-chlorophenyl)carbonyl-N-[(3S)-1-(phenylsulfonyl)heptan-3-yl]cyclohexane-1-carboxamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 10.04 | O=C(c1ccc(Cl)cc1)C3C(C(=O)NC(CCS(=O)(=O)c2ccccc2)CCCC)CCCC3 |
| SMILES_CANONICAL | CACTVS | 3.341 | CCCC[C@@H](CC[S](=O)(=O)c1ccccc1)NC(=O)[C@@H]2CCCC[C@H]2C(=O)c3ccc(Cl)cc3 |
| SMILES | CACTVS | 3.341 | CCCC[CH](CC[S](=O)(=O)c1ccccc1)NC(=O)[CH]2CCCC[CH]2C(=O)c3ccc(Cl)cc3 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | CCCC[C@@H](CCS(=O)(=O)c1ccccc1)NC(=O)[C@@H]2CCCC[C@H]2C(=O)c3ccc(cc3)Cl |
| SMILES | OpenEye OEToolkits | 1.5.0 | CCCCC(CCS(=O)(=O)c1ccccc1)NC(=O)C2CCCCC2C(=O)c3ccc(cc3)Cl |
| InChI | InChI | 1.03 | InChI=1S/C27H34ClNO4S/c1-2-3-9-22(18-19-34(32,33)23-10-5-4-6-11-23)29-27(31)25-13-8-7-12-24(25)26(30)20-14-16-21(28)17-15-20/h4-6,10-11,14-17,22,24-25H,2-3,7-9,12-13,18-19H2,1H3,(H,29,31)/t22-,24+,25+/m0/s1 |
| InChIKey | InChI | 1.03 | GOPKEHWOLDXUST-ICDZXHCJSA-N |
