C155H267F3N4O22S9 — CID 159122874
3-amino-1-[4-[2-[4-(tert-butylsulfanylmethyl)cyclohexyl]ethyl]phenyl]prop-2-en-1-one;1-[2-[4-(tert-butylsulfanylmethyl)cyclohexyl]ethyl]-3-(cyclopropylmethoxy)benzene;1-[2-[4-(tert-butylsulfanylmethyl)cyclohexyl]ethyl]-4-(2-methylpropylsulfonyl)benzene;2-[4-[2-[4-(tert-butylsulfanylmethyl)cyclohexyl]ethyl]phenyl]furan;1-[4-[2-[4-(tert-butylsulfanylmethyl)cyclohexyl]ethyl]phenyl]pyrrolidin-2-one;3-[2-[4-(tert-butylsulfanylmethyl)cyclohexyl]ethyl]-N-propan-2-ylbenzenesulfonamide;2-[2-[4-(tert-butylsulfanylmethyl)cyclohexyl]ethyl]-5-(trifluoromethyl)pyridine;tetradecahydrate (PubChem CID 159122874) has the molecular formula C155H267F3N4O22S9 and a molecular weight of 2884.44 g/mol. Its IUPAC name is 3-amino-1-[4-[2-[4-(tert-butylsulfanylmethyl)cyclohexyl]ethyl]phenyl]prop-2-en-1-one;1-[2-[4-(tert-butylsulfanylmethyl)cyclohexyl]ethyl]-3-(cyclopropylmethoxy)benzene;1-[2-[4-(tert-butylsulfanylmethyl)cyclohexyl]ethyl]-4-(2-methylpropylsulfonyl)benzene;2-[4-[2-[4-(tert-butylsulfanylmethyl)cyclohexyl]ethyl]phenyl]furan;1-[4-[2-[4-(tert-butylsulfanylmethyl)cyclohexyl]ethyl]phenyl]pyrrolidin-2-one;3-[2-[4-(tert-butylsulfanylmethyl)cyclohexyl]ethyl]-N-propan-2-ylbenzenesulfonamide;2-[2-[4-(tert-butylsulfanylmethyl)cyclohexyl]ethyl]-5-(trifluoromethyl)pyridine;tetradecahydrate.
| Compound Name | 3-amino-1-[4-[2-[4-(tert-butylsulfanylmethyl)cyclohexyl]ethyl]phenyl]prop-2-en-1-one;1-[2-[4-(tert-butylsulfanylmethyl)cyclohexyl]ethyl]-3-(cyclopropylmethoxy)benzene;1-[2-[4-(tert-butylsulfanylmethyl)cyclohexyl]ethyl]-4-(2-methylpropylsulfonyl)benzene;2-[4-[2-[4-(tert-butylsulfanylmethyl)cyclohexyl]ethyl]phenyl]furan;1-[4-[2-[4-(tert-butylsulfanylmethyl)cyclohexyl]ethyl]phenyl]pyrrolidin-2-one;3-[2-[4-(tert-butylsulfanylmethyl)cyclohexyl]ethyl]-N-propan-2-ylbenzenesulfonamide;2-[2-[4-(tert-butylsulfanylmethyl)cyclohexyl]ethyl]-5-(trifluoromethyl)pyridine;tetradecahydrate |
|---|---|
| PubChem CID | 159122874 |
| Molecular Formula | C155H267F3N4O22S9 |
| Molecular Weight | 2884.44 g/mol |
| Exact Mass | 2881.73 |
| IUPAC Name | 3-amino-1-[4-[2-[4-(tert-butylsulfanylmethyl)cyclohexyl]ethyl]phenyl]prop-2-en-1-one;1-[2-[4-(tert-butylsulfanylmethyl)cyclohexyl]ethyl]-3-(cyclopropylmethoxy)benzene;1-[2-[4-(tert-butylsulfanylmethyl)cyclohexyl]ethyl]-4-(2-methylpropylsulfonyl)benzene;2-[4-[2-[4-(tert-butylsulfanylmethyl)cyclohexyl]ethyl]phenyl]furan;1-[4-[2-[4-(tert-butylsulfanylmethyl)cyclohexyl]ethyl]phenyl]pyrrolidin-2-one;3-[2-[4-(tert-butylsulfanylmethyl)cyclohexyl]ethyl]-N-propan-2-ylbenzenesulfonamide;2-[2-[4-(tert-butylsulfanylmethyl)cyclohexyl]ethyl]-5-(trifluoromethyl)pyridine;tetradecahydrate |
| SMILES | CC(C)(C)SCC1CCC(CCc2ccc(-c3ccco3)cc2)CC1.CC(C)(C)SCC1CCC(CCc2ccc(C(=O)C=CN)cc2)CC1.CC(C)(C)SCC1CCC(CCc2ccc(C(F)(F)F)cn2)CC1.CC(C)(C)SCC1CCC(CCc2ccc(N3CCCC3=O)cc2)CC1.CC(C)(C)SCC1CCC(CCc2cccc(OCC3CC3)c2)CC1.CC(C)CS(=O)(=O)c1ccc(CCC2CCC(CSC(C)(C)C)CC2)cc1.CC(C)NS(=O)(=O)c1cccc(CCC2CCC(CSC(C)(C)C)CC2)c1.O.O.O.O.O.O.O.O.O.O.O.O.O.O |
| InChI | InChI=1S/C23H35NOS.C23H38O2S2.C23H32OS.C23H36OS.C22H37NO2S2.C22H33NOS.C19H28F3NS.14H2O/c1-23(2,3)26-17-20-10-8-18(9-11-20)6-7-19-12-14-21(15-13-19)24-16-4-5-22(24)25;1-18(2)17-27(24,25)22-14-12-20(13-15-22)7-6-19-8-10-21(11-9-19)16-26-23(3,4)5;1-23(2,3)25-17-20-10-8-18(9-11-20)6-7-19-12-14-21(15-13-19)22-5-4-16-24-22;1-23(2,3)25-17-21-13-8-18(9-14-21)7-10-19-5-4-6-22(15-19)24-16-20-11-12-20;1-17(2)23-27(24,25)21-8-6-7-19(15-21)12-9-18-10-13-20(14-11-18)16-26-22(3,4)5;1-22(2,3)25-16-19-8-6-17(7-9-19)4-5-18-10-12-20(13-11-18)21(24)14-15-23;1-18(2,3)24-13-15-6-4-14(5-7-15)8-10-17-11-9-16(12-23-17)19(20,21)22;;;;;;;;;;;;;;/h12-15,18,20H,4-11,16-17H2,1-3H3;12-15,18-19,21H,6-11,16-17H2,1-5H3;4-5,12-16,18,20H,6-11,17H2,1-3H3;4-6,15,18,20-21H,7-14,16-17H2,1-3H3;6-8,15,17-18,20,23H,9-14,16H2,1-5H3;10-15,17,19H,4-9,16,23H2,1-3H3;9,11-12,14-15H,4-8,10,13H2,1-3H3;14*1H2 |
| InChIKey | LIRWIWDBRADDJQ-UHFFFAOYSA-N |
| XLogP | 32.52 |
| TPSA | 619.97 Ų |
| H-Bond Donors | 2 |
| H-Bond Acceptors | 17 |
| Rotatable Bonds | 48 |
| Heavy Atoms | 193 |
| Complexity | — |
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2884.44 |
| LogP ≤ 5 | 32.52 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 17 |
| Structural Alerts | {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'} |
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