C137H214N2O20S6 — CID 159780347
4-(7-tert-butylsulfonylheptyl)-3-methyl-N-propan-2-ylbenzamide;5-[2-[4-(tert-butylsulfonylmethyl)cyclohexyl]ethyl]-1-benzofuran;4-[4-[2-[4-(tert-butylsulfonylmethyl)cyclohexyl]ethyl]phenyl]oxane;4-[4-[2-[4-(tert-butylsulfonylmethyl)cyclohexyl]ethyl]phenyl]oxan-4-ol;1-[(2-methylpropan-2-yl)oxy]-4-[2-[4-(propan-2-ylsulfonylmethyl)cyclohexyl]ethyl]benzene;2-(2-methylpropyl)-5-[2-[4-(propan-2-ylsulfonylmethyl)cyclohexyl]ethyl]isoindole-1,3-dione (PubChem CID 159780347) has the molecular formula C137H214N2O20S6 and a molecular weight of 2401.61 g/mol. Its IUPAC name is 4-(7-tert-butylsulfonylheptyl)-3-methyl-N-propan-2-ylbenzamide;5-[2-[4-(tert-butylsulfonylmethyl)cyclohexyl]ethyl]-1-benzofuran;4-[4-[2-[4-(tert-butylsulfonylmethyl)cyclohexyl]ethyl]phenyl]oxane;4-[4-[2-[4-(tert-butylsulfonylmethyl)cyclohexyl]ethyl]phenyl]oxan-4-ol;1-[(2-methylpropan-2-yl)oxy]-4-[2-[4-(propan-2-ylsulfonylmethyl)cyclohexyl]ethyl]benzene;2-(2-methylpropyl)-5-[2-[4-(propan-2-ylsulfonylmethyl)cyclohexyl]ethyl]isoindole-1,3-dione.
| Compound Name | 4-(7-tert-butylsulfonylheptyl)-3-methyl-N-propan-2-ylbenzamide;5-[2-[4-(tert-butylsulfonylmethyl)cyclohexyl]ethyl]-1-benzofuran;4-[4-[2-[4-(tert-butylsulfonylmethyl)cyclohexyl]ethyl]phenyl]oxane;4-[4-[2-[4-(tert-butylsulfonylmethyl)cyclohexyl]ethyl]phenyl]oxan-4-ol;1-[(2-methylpropan-2-yl)oxy]-4-[2-[4-(propan-2-ylsulfonylmethyl)cyclohexyl]ethyl]benzene;2-(2-methylpropyl)-5-[2-[4-(propan-2-ylsulfonylmethyl)cyclohexyl]ethyl]isoindole-1,3-dione |
|---|---|
| PubChem CID | 159780347 |
| Molecular Formula | C137H214N2O20S6 |
| Molecular Weight | 2401.61 g/mol |
| Exact Mass | 2399.41 |
| IUPAC Name | 4-(7-tert-butylsulfonylheptyl)-3-methyl-N-propan-2-ylbenzamide;5-[2-[4-(tert-butylsulfonylmethyl)cyclohexyl]ethyl]-1-benzofuran;4-[4-[2-[4-(tert-butylsulfonylmethyl)cyclohexyl]ethyl]phenyl]oxane;4-[4-[2-[4-(tert-butylsulfonylmethyl)cyclohexyl]ethyl]phenyl]oxan-4-ol;1-[(2-methylpropan-2-yl)oxy]-4-[2-[4-(propan-2-ylsulfonylmethyl)cyclohexyl]ethyl]benzene;2-(2-methylpropyl)-5-[2-[4-(propan-2-ylsulfonylmethyl)cyclohexyl]ethyl]isoindole-1,3-dione |
| SMILES | CC(C)(C)S(=O)(=O)CC1CCC(CCc2ccc(C3(O)CCOCC3)cc2)CC1.CC(C)(C)S(=O)(=O)CC1CCC(CCc2ccc(C3CCOCC3)cc2)CC1.CC(C)(C)S(=O)(=O)CC1CCC(CCc2ccc3occc3c2)CC1.CC(C)CN1C(=O)c2ccc(CCC3CCC(CS(=O)(=O)C(C)C)CC3)cc2C1=O.CC(C)S(=O)(=O)CC1CCC(CCc2ccc(OC(C)(C)C)cc2)CC1.Cc1cc(C(=O)NC(C)C)ccc1CCCCCCCS(=O)(=O)C(C)(C)C |
| InChI | InChI=1S/C24H35NO4S.C24H38O4S.C24H38O3S.C22H37NO3S.C22H36O3S.C21H30O3S/c1-16(2)14-25-23(26)21-12-11-19(13-22(21)24(25)27)8-5-18-6-9-20(10-7-18)15-30(28,29)17(3)4;1-23(2,3)29(26,27)18-21-8-6-19(7-9-21)4-5-20-10-12-22(13-11-20)24(25)14-16-28-17-15-24;1-24(2,3)28(25,26)18-21-8-6-19(7-9-21)4-5-20-10-12-22(13-11-20)23-14-16-27-17-15-23;1-17(2)23-21(24)20-14-13-19(18(3)16-20)12-10-8-7-9-11-15-27(25,26)22(4,5)6;1-17(2)26(23,24)16-20-10-8-18(9-11-20)6-7-19-12-14-21(15-13-19)25-22(3,4)5;1-21(2,3)25(22,23)15-18-8-5-16(6-9-18)4-7-17-10-11-20-19(14-17)12-13-24-20/h11-13,16-18,20H,5-10,14-15H2,1-4H3;10-13,19,21,25H,4-9,14-18H2,1-3H3;10-13,19,21,23H,4-9,14-18H2,1-3H3;13-14,16-17H,7-12,15H2,1-6H3,(H,23,24);12-15,17-18,20H,6-11,16H2,1-5H3;10-14,16,18H,4-9,15H2,1-3H3 |
| InChIKey | NHGWPUCPZRNQGJ-UHFFFAOYSA-N |
| XLogP | 30.32 |
| TPSA | 332.38 Ų |
| H-Bond Donors | 2 |
| H-Bond Acceptors | 20 |
| Rotatable Bonds | 42 |
| Heavy Atoms | 165 |
| Complexity | — |
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2401.61 |
| LogP ≤ 5 | 30.32 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 20 |
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'} |
|---|