C135H184ClN9O25S9 — CID 160938380
2-[4-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-2-methylphenyl]-1-[4-(propan-2-ylsulfonylmethyl)cyclohexyl]ethanone;2-[4-(1-methyl-2,3-dihydrotetrazol-5-yl)phenyl]-1-[4-(propan-2-ylsulfonylmethyl)cyclohexyl]ethanone;5-methyl-6-[2-oxo-2-[4-(propan-2-ylsulfonylmethyl)cyclohexyl]ethyl]chromen-2-one;N-[4-[2-oxo-2-[4-(propan-2-ylsulfonylmethyl)cyclohexyl]ethyl]phenyl]benzenesulfonamide;N-[4-[2-oxo-2-[4-(propan-2-ylsulfonylmethyl)cyclohexyl]ethyl]phenyl]methanesulfonamide;2-(5-phenyl-1,3,4-thiadiazol-2-yl)-1-[4-(propan-2-ylsulfonylmethyl)cyclohexyl]ethanone (PubChem CID 160938380) has the molecular formula C135H184ClN9O25S9 and a molecular weight of 2657.05 g/mol. Its IUPAC name is 2-[4-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-2-methylphenyl]-1-[4-(propan-2-ylsulfonylmethyl)cyclohexyl]ethanone;2-[4-(1-methyl-2,3-dihydrotetrazol-5-yl)phenyl]-1-[4-(propan-2-ylsulfonylmethyl)cyclohexyl]ethanone;5-methyl-6-[2-oxo-2-[4-(propan-2-ylsulfonylmethyl)cyclohexyl]ethyl]chromen-2-one;N-[4-[2-oxo-2-[4-(propan-2-ylsulfonylmethyl)cyclohexyl]ethyl]phenyl]benzenesulfonamide;N-[4-[2-oxo-2-[4-(propan-2-ylsulfonylmethyl)cyclohexyl]ethyl]phenyl]methanesulfonamide;2-(5-phenyl-1,3,4-thiadiazol-2-yl)-1-[4-(propan-2-ylsulfonylmethyl)cyclohexyl]ethanone.
| Compound Name | 2-[4-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-2-methylphenyl]-1-[4-(propan-2-ylsulfonylmethyl)cyclohexyl]ethanone;2-[4-(1-methyl-2,3-dihydrotetrazol-5-yl)phenyl]-1-[4-(propan-2-ylsulfonylmethyl)cyclohexyl]ethanone;5-methyl-6-[2-oxo-2-[4-(propan-2-ylsulfonylmethyl)cyclohexyl]ethyl]chromen-2-one;N-[4-[2-oxo-2-[4-(propan-2-ylsulfonylmethyl)cyclohexyl]ethyl]phenyl]benzenesulfonamide;N-[4-[2-oxo-2-[4-(propan-2-ylsulfonylmethyl)cyclohexyl]ethyl]phenyl]methanesulfonamide;2-(5-phenyl-1,3,4-thiadiazol-2-yl)-1-[4-(propan-2-ylsulfonylmethyl)cyclohexyl]ethanone |
|---|---|
| PubChem CID | 160938380 |
| Molecular Formula | C135H184ClN9O25S9 |
| Molecular Weight | 2657.05 g/mol |
| Exact Mass | 2654.06 |
| IUPAC Name | 2-[4-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-2-methylphenyl]-1-[4-(propan-2-ylsulfonylmethyl)cyclohexyl]ethanone;2-[4-(1-methyl-2,3-dihydrotetrazol-5-yl)phenyl]-1-[4-(propan-2-ylsulfonylmethyl)cyclohexyl]ethanone;5-methyl-6-[2-oxo-2-[4-(propan-2-ylsulfonylmethyl)cyclohexyl]ethyl]chromen-2-one;N-[4-[2-oxo-2-[4-(propan-2-ylsulfonylmethyl)cyclohexyl]ethyl]phenyl]benzenesulfonamide;N-[4-[2-oxo-2-[4-(propan-2-ylsulfonylmethyl)cyclohexyl]ethyl]phenyl]methanesulfonamide;2-(5-phenyl-1,3,4-thiadiazol-2-yl)-1-[4-(propan-2-ylsulfonylmethyl)cyclohexyl]ethanone |
| SMILES | CC(C)S(=O)(=O)CC1CCC(C(=O)Cc2ccc(C3=NNNN3C)cc2)CC1.CC(C)S(=O)(=O)CC1CCC(C(=O)Cc2ccc(NS(=O)(=O)c3ccccc3)cc2)CC1.CC(C)S(=O)(=O)CC1CCC(C(=O)Cc2ccc(NS(C)(=O)=O)cc2)CC1.CC(C)S(=O)(=O)CC1CCC(C(=O)Cc2nnc(-c3ccccc3)s2)CC1.Cc1c(CC(=O)C2CCC(CS(=O)(=O)C(C)C)CC2)ccc2oc(=O)ccc12.Cc1cc(N2CCC(O)(c3ccc(Cl)cc3)CC2)ccc1CC(=O)C1CCC(CS(=O)(=O)C(C)C)CC1 |
| InChI | InChI=1S/C30H40ClNO4S.C24H31NO5S2.C22H28O5S.C20H30N4O3S.C20H26N2O3S2.C19H29NO5S2/c1-21(2)37(35,36)20-23-4-6-24(7-5-23)29(33)19-25-8-13-28(18-22(25)3)32-16-14-30(34,15-17-32)26-9-11-27(31)12-10-26;1-18(2)31(27,28)17-20-8-12-21(13-9-20)24(26)16-19-10-14-22(15-11-19)25-32(29,30)23-6-4-3-5-7-23;1-14(2)28(25,26)13-16-4-6-17(7-5-16)20(23)12-18-8-10-21-19(15(18)3)9-11-22(24)27-21;1-14(2)28(26,27)13-16-6-8-17(9-7-16)19(25)12-15-4-10-18(11-5-15)20-21-22-23-24(20)3;1-14(2)27(24,25)13-15-8-10-16(11-9-15)18(23)12-19-21-22-20(26-19)17-6-4-3-5-7-17;1-14(2)27(24,25)13-16-4-8-17(9-5-16)19(21)12-15-6-10-18(11-7-15)20-26(3,22)23/h8-13,18,21,23-24,34H,4-7,14-17,19-20H2,1-3H3;3-7,10-11,14-15,18,20-21,25H,8-9,12-13,16-17H2,1-2H3;8-11,14,16-17H,4-7,12-13H2,1-3H3;4-5,10-11,14,16-17,22-23H,6-9,12-13H2,1-3H3;3-7,14-16H,8-13H2,1-2H3;6-7,10-11,14,16-17,20H,4-5,8-9,12-13H2,1-3H3 |
| InChIKey | SUEDMSNVJRJTQH-UHFFFAOYSA-N |
| XLogP | 22.74 |
| TPSA | 518.72 Ų |
| H-Bond Donors | 5 |
| H-Bond Acceptors | 33 |
| Rotatable Bonds | 45 |
| Heavy Atoms | 179 |
| Complexity | — |
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2657.05 |
| LogP ≤ 5 | 22.74 |
| H-Bond Donors ≤ 5 | 5 |
| H-Bond Acceptors ≤ 10 | 33 |
| Structural Alerts | {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'cumarine', 'substructure': 'N/A'} |
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