C133H139F4N11O25S5 — CID 158399792
3-[(1S)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-6-(2-ethylphenyl)-1H-benzimidazol-2-one;1-[(1S)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-3-[(2-fluorophenyl)methyl]benzimidazol-2-one;2-[1-[(1S)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-2-oxo-3H-benzimidazol-5-yl]benzonitrile;3-[(1S)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-6-(2-propan-2-ylphenyl)-1H-benzimidazol-2-one;3-[(1S)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-6-[2-(trifluoromethyl)phenyl]-1H-benzimidazol-2-one (PubChem CID 158399792) has the molecular formula C133H139F4N11O25S5 and a molecular weight of 2527.95 g/mol. Its IUPAC name is 3-[(1S)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-6-(2-ethylphenyl)-1H-benzimidazol-2-one;1-[(1S)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-3-[(2-fluorophenyl)methyl]benzimidazol-2-one;2-[1-[(1S)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-2-oxo-3H-benzimidazol-5-yl]benzonitrile;3-[(1S)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-6-(2-propan-2-ylphenyl)-1H-benzimidazol-2-one;3-[(1S)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-6-[2-(trifluoromethyl)phenyl]-1H-benzimidazol-2-one.
| Compound Name | 3-[(1S)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-6-(2-ethylphenyl)-1H-benzimidazol-2-one;1-[(1S)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-3-[(2-fluorophenyl)methyl]benzimidazol-2-one;2-[1-[(1S)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-2-oxo-3H-benzimidazol-5-yl]benzonitrile;3-[(1S)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-6-(2-propan-2-ylphenyl)-1H-benzimidazol-2-one;3-[(1S)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-6-[2-(trifluoromethyl)phenyl]-1H-benzimidazol-2-one |
|---|---|
| PubChem CID | 158399792 |
| Molecular Formula | C133H139F4N11O25S5 |
| Molecular Weight | 2527.95 g/mol |
| Exact Mass | 2525.85 |
| IUPAC Name | 3-[(1S)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-6-(2-ethylphenyl)-1H-benzimidazol-2-one;1-[(1S)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-3-[(2-fluorophenyl)methyl]benzimidazol-2-one;2-[1-[(1S)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-2-oxo-3H-benzimidazol-5-yl]benzonitrile;3-[(1S)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-6-(2-propan-2-ylphenyl)-1H-benzimidazol-2-one;3-[(1S)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-6-[2-(trifluoromethyl)phenyl]-1H-benzimidazol-2-one |
| SMILES | CCOc1cc([C@@H](CS(C)(=O)=O)n2c(=O)[nH]c3cc(-c4ccccc4C#N)ccc32)ccc1OC.CCOc1cc([C@@H](CS(C)(=O)=O)n2c(=O)[nH]c3cc(-c4ccccc4C(C)C)ccc32)ccc1OC.CCOc1cc([C@@H](CS(C)(=O)=O)n2c(=O)[nH]c3cc(-c4ccccc4C(F)(F)F)ccc32)ccc1OC.CCOc1cc([C@@H](CS(C)(=O)=O)n2c(=O)[nH]c3cc(-c4ccccc4CC)ccc32)ccc1OC.CCOc1cc([C@@H](CS(C)(=O)=O)n2c(=O)n(Cc3ccccc3F)c3ccccc32)ccc1OC |
| InChI | InChI=1S/C28H32N2O5S.C27H30N2O5S.C26H25F3N2O5S.C26H27FN2O5S.C26H25N3O5S/c1-6-35-27-16-20(12-14-26(27)34-4)25(17-36(5,32)33)30-24-13-11-19(15-23(24)29-28(30)31)22-10-8-7-9-21(22)18(2)3;1-5-18-9-7-8-10-21(18)19-11-13-23-22(15-19)28-27(30)29(23)24(17-35(4,31)32)20-12-14-25(33-3)26(16-20)34-6-2;1-4-36-24-14-17(10-12-23(24)35-2)22(15-37(3,33)34)31-21-11-9-16(13-20(21)30-25(31)32)18-7-5-6-8-19(18)26(27,28)29;1-4-34-25-15-18(13-14-24(25)33-2)23(17-35(3,31)32)29-22-12-8-7-11-21(22)28(26(29)30)16-19-9-5-6-10-20(19)27;1-4-34-25-14-18(10-12-24(25)33-2)23(16-35(3,31)32)29-22-11-9-17(13-21(22)28-26(29)30)20-8-6-5-7-19(20)15-27/h7-16,18,25H,6,17H2,1-5H3,(H,29,31);7-16,24H,5-6,17H2,1-4H3,(H,28,30);5-14,22H,4,15H2,1-3H3,(H,30,32);5-15,23H,4,16-17H2,1-3H3;5-14,23H,4,16H2,1-3H3,(H,28,30)/t25-;24-;22-;2*23-/m11111/s1 |
| InChIKey | GXYRDPKSOHDXPN-PTYGMJHRSA-N |
| XLogP | 22.76 |
| TPSA | 464.88 Ų |
| H-Bond Donors | 4 |
| H-Bond Acceptors | 32 |
| Rotatable Bonds | 43 |
| Heavy Atoms | 178 |
| Complexity | — |
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2527.95 |
| LogP ≤ 5 | 22.76 |
| H-Bond Donors ≤ 5 | 4 |
| H-Bond Acceptors ≤ 10 | 32 |