C169H189Cl9F3N13O19S7 — CID 162179740
2-tert-butyl-6-(2-chloro-5-ethylsulfinylphenyl)pyridine;2-tert-butyl-6-(2-chloro-5-methoxyphenyl)pyridine;2-tert-butyl-6-(2-chloro-5-methylsulfinylphenyl)pyridine;2-tert-butyl-6-(2-chloro-5-methylsulfonylphenyl)pyridine;2-tert-butyl-6-[2-chloro-5-(trifluoromethylsulfonyl)phenyl]pyridine;1-[2-tert-butyl-6-(2-methoxyphenyl)-4-pyridinyl]ethanone;3-(6-tert-butyl-2-pyridinyl)-4-chloro-N-ethylsulfonylbenzamide;3-(6-tert-butyl-2-pyridinyl)-4-chloro-N-methyl-N-methylsulfonylbenzamide;3-(6-tert-butyl-2-pyridinyl)-4-chloro-N-methylsulfonylbenzamide;1-[3-(6-tert-butyl-2-pyridinyl)-4-chlorophenyl]ethanone (PubChem CID 162179740) has the molecular formula C169H189Cl9F3N13O19S7 and a molecular weight of 3306.98 g/mol. Its IUPAC name is 2-tert-butyl-6-(2-chloro-5-ethylsulfinylphenyl)pyridine;2-tert-butyl-6-(2-chloro-5-methoxyphenyl)pyridine;2-tert-butyl-6-(2-chloro-5-methylsulfinylphenyl)pyridine;2-tert-butyl-6-(2-chloro-5-methylsulfonylphenyl)pyridine;2-tert-butyl-6-[2-chloro-5-(trifluoromethylsulfonyl)phenyl]pyridine;1-[2-tert-butyl-6-(2-methoxyphenyl)-4-pyridinyl]ethanone;3-(6-tert-butyl-2-pyridinyl)-4-chloro-N-ethylsulfonylbenzamide;3-(6-tert-butyl-2-pyridinyl)-4-chloro-N-methyl-N-methylsulfonylbenzamide;3-(6-tert-butyl-2-pyridinyl)-4-chloro-N-methylsulfonylbenzamide;1-[3-(6-tert-butyl-2-pyridinyl)-4-chlorophenyl]ethanone.
| Compound Name | 2-tert-butyl-6-(2-chloro-5-ethylsulfinylphenyl)pyridine;2-tert-butyl-6-(2-chloro-5-methoxyphenyl)pyridine;2-tert-butyl-6-(2-chloro-5-methylsulfinylphenyl)pyridine;2-tert-butyl-6-(2-chloro-5-methylsulfonylphenyl)pyridine;2-tert-butyl-6-[2-chloro-5-(trifluoromethylsulfonyl)phenyl]pyridine;1-[2-tert-butyl-6-(2-methoxyphenyl)-4-pyridinyl]ethanone;3-(6-tert-butyl-2-pyridinyl)-4-chloro-N-ethylsulfonylbenzamide;3-(6-tert-butyl-2-pyridinyl)-4-chloro-N-methyl-N-methylsulfonylbenzamide;3-(6-tert-butyl-2-pyridinyl)-4-chloro-N-methylsulfonylbenzamide;1-[3-(6-tert-butyl-2-pyridinyl)-4-chlorophenyl]ethanone |
|---|---|
| PubChem CID | 162179740 |
| Molecular Formula | C169H189Cl9F3N13O19S7 |
| Molecular Weight | 3306.98 g/mol |
| Exact Mass | 3299.94 |
| IUPAC Name | 2-tert-butyl-6-(2-chloro-5-ethylsulfinylphenyl)pyridine;2-tert-butyl-6-(2-chloro-5-methoxyphenyl)pyridine;2-tert-butyl-6-(2-chloro-5-methylsulfinylphenyl)pyridine;2-tert-butyl-6-(2-chloro-5-methylsulfonylphenyl)pyridine;2-tert-butyl-6-[2-chloro-5-(trifluoromethylsulfonyl)phenyl]pyridine;1-[2-tert-butyl-6-(2-methoxyphenyl)-4-pyridinyl]ethanone;3-(6-tert-butyl-2-pyridinyl)-4-chloro-N-ethylsulfonylbenzamide;3-(6-tert-butyl-2-pyridinyl)-4-chloro-N-methyl-N-methylsulfonylbenzamide;3-(6-tert-butyl-2-pyridinyl)-4-chloro-N-methylsulfonylbenzamide;1-[3-(6-tert-butyl-2-pyridinyl)-4-chlorophenyl]ethanone |
| SMILES | CC(=O)c1ccc(Cl)c(-c2cccc(C(C)(C)C)n2)c1.CC(C)(C)c1cccc(-c2cc(C(=O)NS(C)(=O)=O)ccc2Cl)n1.CC(C)(C)c1cccc(-c2cc(S(=O)(=O)C(F)(F)F)ccc2Cl)n1.CC(C)(C)c1cccc(-c2cc(S(C)(=O)=O)ccc2Cl)n1.CCS(=O)(=O)NC(=O)c1ccc(Cl)c(-c2cccc(C(C)(C)C)n2)c1.CCS(=O)c1ccc(Cl)c(-c2cccc(C(C)(C)C)n2)c1.CN(C(=O)c1ccc(Cl)c(-c2cccc(C(C)(C)C)n2)c1)S(C)(=O)=O.COc1ccc(Cl)c(-c2cccc(C(C)(C)C)n2)c1.COc1ccccc1-c1cc(C(C)=O)cc(C(C)(C)C)n1.CS(=O)c1ccc(Cl)c(-c2cccc(C(C)(C)C)n2)c1 |
| InChI | InChI=1S/2C18H21ClN2O3S.C18H21NO2.C17H19ClN2O3S.C17H20ClNOS.C17H18ClNO.C16H15ClF3NO2S.C16H18ClNO2S.C16H18ClNOS.C16H18ClNO/c1-18(2,3)16-8-6-7-15(20-16)13-11-12(9-10-14(13)19)17(22)21(4)25(5,23)24;1-5-25(23,24)21-17(22)12-9-10-14(19)13(11-12)15-7-6-8-16(20-15)18(2,3)4;1-12(20)13-10-15(19-17(11-13)18(2,3)4)14-8-6-7-9-16(14)21-5;1-17(2,3)15-7-5-6-14(19-15)12-10-11(8-9-13(12)18)16(21)20-24(4,22)23;1-5-21(20)12-9-10-14(18)13(11-12)15-7-6-8-16(19-15)17(2,3)4;1-11(20)12-8-9-14(18)13(10-12)15-6-5-7-16(19-15)17(2,3)4;1-15(2,3)14-6-4-5-13(21-14)11-9-10(7-8-12(11)17)24(22,23)16(18,19)20;1-16(2,3)15-7-5-6-14(18-15)12-10-11(21(4,19)20)8-9-13(12)17;1-16(2,3)15-7-5-6-14(18-15)12-10-11(20(4)19)8-9-13(12)17;1-16(2,3)15-7-5-6-14(18-15)12-10-11(19-4)8-9-13(12)17/h6-11H,1-5H3;6-11H,5H2,1-4H3,(H,21,22);6-11H,1-5H3;5-10H,1-4H3,(H,20,21);6-11H,5H2,1-4H3;5-10H,1-4H3;4-9H,1-3H3;5-10H,1-4H3;5-10H,1-4H3;5-10H,1-4H3 |
| InChIKey | ZOVZEZJEFHPLPY-UHFFFAOYSA-N |
| XLogP | 43.13 |
| TPSA | 464.85 Ų |
| H-Bond Donors | 2 |
| H-Bond Acceptors | 29 |
| Rotatable Bonds | 26 |
| Heavy Atoms | 220 |
| Complexity | — |
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 3306.98 |
| LogP ≤ 5 | 43.13 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 29 |