C163H244F3N5O33S10 — CID 157457139
7-tert-butylsulfonyl-1-(3-cyclohexyloxyphenyl)heptan-2-one;7-tert-butylsulfonyl-1-[3-(cyclopropylmethoxy)phenyl]heptan-2-one;7-tert-butylsulfonyl-1-[4-(furan-2-yl)phenyl]heptan-2-one;7-tert-butylsulfonyl-1-[4-(1,2-oxazol-5-yl)phenyl]heptan-2-one;1-[4-(7-tert-butylsulfonyl-2-oxoheptyl)phenyl]pyrrolidin-2-one;3-(7-tert-butylsulfonyl-2-oxoheptyl)-N-propan-2-ylbenzenesulfonamide;4-(7-tert-butylsulfonyl-2-oxoheptyl)-N-propan-2-ylbenzenesulfonamide;7-tert-butylsulfonyl-1-[5-(trifluoromethyl)-2-pyridinyl]heptan-2-one (PubChem CID 157457139) has the molecular formula C163H244F3N5O33S10 and a molecular weight of 3179.41 g/mol. Its IUPAC name is 7-tert-butylsulfonyl-1-(3-cyclohexyloxyphenyl)heptan-2-one;7-tert-butylsulfonyl-1-[3-(cyclopropylmethoxy)phenyl]heptan-2-one;7-tert-butylsulfonyl-1-[4-(furan-2-yl)phenyl]heptan-2-one;7-tert-butylsulfonyl-1-[4-(1,2-oxazol-5-yl)phenyl]heptan-2-one;1-[4-(7-tert-butylsulfonyl-2-oxoheptyl)phenyl]pyrrolidin-2-one;3-(7-tert-butylsulfonyl-2-oxoheptyl)-N-propan-2-ylbenzenesulfonamide;4-(7-tert-butylsulfonyl-2-oxoheptyl)-N-propan-2-ylbenzenesulfonamide;7-tert-butylsulfonyl-1-[5-(trifluoromethyl)-2-pyridinyl]heptan-2-one.
| Compound Name | 7-tert-butylsulfonyl-1-(3-cyclohexyloxyphenyl)heptan-2-one;7-tert-butylsulfonyl-1-[3-(cyclopropylmethoxy)phenyl]heptan-2-one;7-tert-butylsulfonyl-1-[4-(furan-2-yl)phenyl]heptan-2-one;7-tert-butylsulfonyl-1-[4-(1,2-oxazol-5-yl)phenyl]heptan-2-one;1-[4-(7-tert-butylsulfonyl-2-oxoheptyl)phenyl]pyrrolidin-2-one;3-(7-tert-butylsulfonyl-2-oxoheptyl)-N-propan-2-ylbenzenesulfonamide;4-(7-tert-butylsulfonyl-2-oxoheptyl)-N-propan-2-ylbenzenesulfonamide;7-tert-butylsulfonyl-1-[5-(trifluoromethyl)-2-pyridinyl]heptan-2-one |
|---|---|
| PubChem CID | 157457139 |
| Molecular Formula | C163H244F3N5O33S10 |
| Molecular Weight | 3179.41 g/mol |
| Exact Mass | 3176.47 |
| IUPAC Name | 7-tert-butylsulfonyl-1-(3-cyclohexyloxyphenyl)heptan-2-one;7-tert-butylsulfonyl-1-[3-(cyclopropylmethoxy)phenyl]heptan-2-one;7-tert-butylsulfonyl-1-[4-(furan-2-yl)phenyl]heptan-2-one;7-tert-butylsulfonyl-1-[4-(1,2-oxazol-5-yl)phenyl]heptan-2-one;1-[4-(7-tert-butylsulfonyl-2-oxoheptyl)phenyl]pyrrolidin-2-one;3-(7-tert-butylsulfonyl-2-oxoheptyl)-N-propan-2-ylbenzenesulfonamide;4-(7-tert-butylsulfonyl-2-oxoheptyl)-N-propan-2-ylbenzenesulfonamide;7-tert-butylsulfonyl-1-[5-(trifluoromethyl)-2-pyridinyl]heptan-2-one |
| SMILES | CC(C)(C)S(=O)(=O)CCCCCC(=O)Cc1ccc(-c2ccco2)cc1.CC(C)(C)S(=O)(=O)CCCCCC(=O)Cc1ccc(-c2ccno2)cc1.CC(C)(C)S(=O)(=O)CCCCCC(=O)Cc1ccc(C(F)(F)F)cn1.CC(C)(C)S(=O)(=O)CCCCCC(=O)Cc1ccc(N2CCCC2=O)cc1.CC(C)(C)S(=O)(=O)CCCCCC(=O)Cc1cccc(OC2CCCCC2)c1.CC(C)(C)S(=O)(=O)CCCCCC(=O)Cc1cccc(OCC2CC2)c1.CC(C)NS(=O)(=O)c1ccc(CC(=O)CCCCCS(=O)(=O)C(C)(C)C)cc1.CC(C)NS(=O)(=O)c1cccc(CC(=O)CCCCCS(=O)(=O)C(C)(C)C)c1 |
| InChI | InChI=1S/C23H36O4S.C21H31NO4S.C21H32O4S.C21H28O4S.2C20H33NO5S2.C20H27NO4S.C17H24F3NO3S/c1-23(2,3)28(25,26)16-9-5-6-12-20(24)17-19-11-10-15-22(18-19)27-21-13-7-4-8-14-21;1-21(2,3)27(25,26)15-6-4-5-8-19(23)16-17-10-12-18(13-11-17)22-14-7-9-20(22)24;1-21(2,3)26(23,24)13-6-4-5-9-19(22)14-18-8-7-10-20(15-18)25-16-17-11-12-17;1-21(2,3)26(23,24)15-6-4-5-8-19(22)16-17-10-12-18(13-11-17)20-9-7-14-25-20;1-16(2)21-28(25,26)19-12-9-10-17(15-19)14-18(22)11-7-6-8-13-27(23,24)20(3,4)5;1-16(2)21-28(25,26)19-12-10-17(11-13-19)15-18(22)9-7-6-8-14-27(23,24)20(3,4)5;1-20(2,3)26(23,24)14-6-4-5-7-18(22)15-16-8-10-17(11-9-16)19-12-13-21-25-19;1-16(2,3)25(23,24)10-6-4-5-7-15(22)11-14-9-8-13(12-21-14)17(18,19)20/h10-11,15,18,21H,4-9,12-14,16-17H2,1-3H3;10-13H,4-9,14-16H2,1-3H3;7-8,10,15,17H,4-6,9,11-14,16H2,1-3H3;7,9-14H,4-6,8,15-16H2,1-3H3;9-10,12,15-16,21H,6-8,11,13-14H2,1-5H3;10-13,16,21H,6-9,14-15H2,1-5H3;8-13H,4-7,14-15H2,1-3H3;8-9,12H,4-7,10-11H2,1-3H3 |
| InChIKey | BTMMATGARMZKAZ-UHFFFAOYSA-N |
| XLogP | 32.90 |
| TPSA | 592.85 Ų |
| H-Bond Donors | 2 |
| H-Bond Acceptors | 35 |
| Rotatable Bonds | 78 |
| Heavy Atoms | 214 |
| Complexity | — |
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 3179.41 |
| LogP ≤ 5 | 32.90 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 35 |
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'} |
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