C139H219NO20S6 — CID 158591009
4-(7-tert-butylsulfonylheptyl)-3-methyl-N-propan-2-ylbenzamide;5-[2-[4-(tert-butylsulfonylmethyl)cyclohexyl]ethyl]-1-benzofuran;4-[3-[2-[4-(tert-butylsulfonylmethyl)cyclohexyl]ethyl]phenyl]oxane;4-[4-[2-[4-(tert-butylsulfonylmethyl)cyclohexyl]ethyl]phenyl]oxane;4-[3-[2-[4-(tert-butylsulfonylmethyl)cyclohexyl]ethyl]phenyl]oxan-4-ol;4-[4-[2-[4-(tert-butylsulfonylmethyl)cyclohexyl]ethyl]phenyl]oxan-4-ol (PubChem CID 158591009) has the molecular formula C139H219NO20S6 and a molecular weight of 2416.67 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-[3-[2-[4-(tert-butylsulfonylmethyl)cyclohexyl]ethyl]phenyl]oxane;4-[4-[2-[4-(tert-butylsulfonylmethyl)cyclohexyl]ethyl]phenyl]oxane;4-[3-[2-[4-(tert-butylsulfonylmethyl)cyclohexyl]ethyl]phenyl]oxan-4-ol;4-[4-[2-[4-(tert-butylsulfonylmethyl)cyclohexyl]ethyl]phenyl]oxan-4-ol.
| Compound Name | 4-(7-tert-butylsulfonylheptyl)-3-methyl-N-propan-2-ylbenzamide;5-[2-[4-(tert-butylsulfonylmethyl)cyclohexyl]ethyl]-1-benzofuran;4-[3-[2-[4-(tert-butylsulfonylmethyl)cyclohexyl]ethyl]phenyl]oxane;4-[4-[2-[4-(tert-butylsulfonylmethyl)cyclohexyl]ethyl]phenyl]oxane;4-[3-[2-[4-(tert-butylsulfonylmethyl)cyclohexyl]ethyl]phenyl]oxan-4-ol;4-[4-[2-[4-(tert-butylsulfonylmethyl)cyclohexyl]ethyl]phenyl]oxan-4-ol |
|---|---|
| PubChem CID | 158591009 |
| Molecular Formula | C139H219NO20S6 |
| Molecular Weight | 2416.67 g/mol |
| Exact Mass | 2414.45 |
| IUPAC Name | 4-(7-tert-butylsulfonylheptyl)-3-methyl-N-propan-2-ylbenzamide;5-[2-[4-(tert-butylsulfonylmethyl)cyclohexyl]ethyl]-1-benzofuran;4-[3-[2-[4-(tert-butylsulfonylmethyl)cyclohexyl]ethyl]phenyl]oxane;4-[4-[2-[4-(tert-butylsulfonylmethyl)cyclohexyl]ethyl]phenyl]oxane;4-[3-[2-[4-(tert-butylsulfonylmethyl)cyclohexyl]ethyl]phenyl]oxan-4-ol;4-[4-[2-[4-(tert-butylsulfonylmethyl)cyclohexyl]ethyl]phenyl]oxan-4-ol |
| 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)(C)S(=O)(=O)CC1CCC(CCc2cccc(C3(O)CCOCC3)c2)CC1.CC(C)(C)S(=O)(=O)CC1CCC(CCc2cccc(C3CCOCC3)c2)CC1.Cc1cc(C(=O)NC(C)C)ccc1CCCCCCCS(=O)(=O)C(C)(C)C |
| InChI | InChI=1S/2C24H38O4S.2C24H38O3S.C22H37NO3S.C21H30O3S/c1-23(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;1-23(2,3)29(26,27)18-21-11-8-19(9-12-21)7-10-20-5-4-6-22(17-20)24(25)13-15-28-16-14-24;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;1-24(2,3)28(25,26)18-21-11-8-19(9-12-21)7-10-20-5-4-6-23(17-20)22-13-15-27-16-14-22;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;1-21(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/h10-13,19,21,25H,4-9,14-18H2,1-3H3;4-6,17,19,21,25H,7-16,18H2,1-3H3;10-13,19,21,23H,4-9,14-18H2,1-3H3;4-6,17,19,21-22H,7-16,18H2,1-3H3;13-14,16-17H,7-12,15H2,1-6H3,(H,23,24);10-14,16,18H,4-9,15H2,1-3H3 |
| InChIKey | HULDLCKNXZHZKT-UHFFFAOYSA-N |
| XLogP | 30.56 |
| TPSA | 324.46 Ų |
| H-Bond Donors | 3 |
| H-Bond Acceptors | 20 |
| Rotatable Bonds | 39 |
| Heavy Atoms | 166 |
| Complexity | — |
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2416.67 |
| LogP ≤ 5 | 30.56 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 20 |
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'} |
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