C112H90F6N15O23S5+ — CID 161026853
4-tert-butyl-N-[7-cyclopropyl-2-(1-hydroxypyridin-1-ium-3-yl)-1,3-dioxoisoindol-4-yl]benzenesulfonamide;N-(7-cyclopropyl-1,3-dioxo-2-pyridin-3-ylisoindol-4-yl)-4-(trifluoromethoxy)benzenesulfonamide;N-[1,3-dioxo-2-(pyridin-3-ylmethyl)isoindol-4-yl]-3-methoxybenzenesulfonamide;N-[1,3-dioxo-2-(pyridin-3-ylmethyl)isoindol-4-yl]-4-methylbenzenesulfonamide;N-[1,3-dioxo-2-(pyridin-3-ylmethyl)isoindol-4-yl]-2-(trifluoromethyl)benzenesulfonamide (PubChem CID 161026853) has the molecular formula C112H90F6N15O23S5+ and a molecular weight of 2288.36 g/mol. Its IUPAC name is 4-tert-butyl-N-[7-cyclopropyl-2-(1-hydroxypyridin-1-ium-3-yl)-1,3-dioxoisoindol-4-yl]benzenesulfonamide;N-(7-cyclopropyl-1,3-dioxo-2-pyridin-3-ylisoindol-4-yl)-4-(trifluoromethoxy)benzenesulfonamide;N-[1,3-dioxo-2-(pyridin-3-ylmethyl)isoindol-4-yl]-3-methoxybenzenesulfonamide;N-[1,3-dioxo-2-(pyridin-3-ylmethyl)isoindol-4-yl]-4-methylbenzenesulfonamide;N-[1,3-dioxo-2-(pyridin-3-ylmethyl)isoindol-4-yl]-2-(trifluoromethyl)benzenesulfonamide.
| Compound Name | 4-tert-butyl-N-[7-cyclopropyl-2-(1-hydroxypyridin-1-ium-3-yl)-1,3-dioxoisoindol-4-yl]benzenesulfonamide;N-(7-cyclopropyl-1,3-dioxo-2-pyridin-3-ylisoindol-4-yl)-4-(trifluoromethoxy)benzenesulfonamide;N-[1,3-dioxo-2-(pyridin-3-ylmethyl)isoindol-4-yl]-3-methoxybenzenesulfonamide;N-[1,3-dioxo-2-(pyridin-3-ylmethyl)isoindol-4-yl]-4-methylbenzenesulfonamide;N-[1,3-dioxo-2-(pyridin-3-ylmethyl)isoindol-4-yl]-2-(trifluoromethyl)benzenesulfonamide |
|---|---|
| PubChem CID | 161026853 |
| Molecular Formula | C112H90F6N15O23S5+ |
| Molecular Weight | 2288.36 g/mol |
| Exact Mass | 2286.48 |
| IUPAC Name | 4-tert-butyl-N-[7-cyclopropyl-2-(1-hydroxypyridin-1-ium-3-yl)-1,3-dioxoisoindol-4-yl]benzenesulfonamide;N-(7-cyclopropyl-1,3-dioxo-2-pyridin-3-ylisoindol-4-yl)-4-(trifluoromethoxy)benzenesulfonamide;N-[1,3-dioxo-2-(pyridin-3-ylmethyl)isoindol-4-yl]-3-methoxybenzenesulfonamide;N-[1,3-dioxo-2-(pyridin-3-ylmethyl)isoindol-4-yl]-4-methylbenzenesulfonamide;N-[1,3-dioxo-2-(pyridin-3-ylmethyl)isoindol-4-yl]-2-(trifluoromethyl)benzenesulfonamide |
| SMILES | CC(C)(C)c1ccc(S(=O)(=O)Nc2ccc(C3CC3)c3c2C(=O)N(c2ccc[n+](O)c2)C3=O)cc1.COc1cccc(S(=O)(=O)Nc2cccc3c2C(=O)N(Cc2cccnc2)C3=O)c1.Cc1ccc(S(=O)(=O)Nc2cccc3c2C(=O)N(Cc2cccnc2)C3=O)cc1.O=C1c2c(NS(=O)(=O)c3ccc(OC(F)(F)F)cc3)ccc(C3CC3)c2C(=O)N1c1cccnc1.O=C1c2cccc(NS(=O)(=O)c3ccccc3C(F)(F)F)c2C(=O)N1Cc1cccnc1 |
| InChI | InChI=1S/C26H25N3O5S.C23H16F3N3O5S.C21H14F3N3O4S.C21H17N3O5S.C21H17N3O4S/c1-26(2,3)17-8-10-19(11-9-17)35(33,34)27-21-13-12-20(16-6-7-16)22-23(21)25(31)29(24(22)30)18-5-4-14-28(32)15-18;24-23(25,26)34-15-5-7-16(8-6-15)35(32,33)28-18-10-9-17(13-3-4-13)19-20(18)22(31)29(21(19)30)14-2-1-11-27-12-14;22-21(23,24)15-7-1-2-9-17(15)32(30,31)26-16-8-3-6-14-18(16)20(29)27(19(14)28)12-13-5-4-10-25-11-13;1-29-15-6-2-7-16(11-15)30(27,28)23-18-9-3-8-17-19(18)21(26)24(20(17)25)13-14-5-4-10-22-12-14;1-14-7-9-16(10-8-14)29(27,28)23-18-6-2-5-17-19(18)21(26)24(20(17)25)13-15-4-3-11-22-12-15/h4-5,8-16H,6-7H2,1-3H3,(H-,27,31,32);1-2,5-13,28H,3-4H2;1-11,26H,12H2;2-12,23H,13H2,1H3;2-12,23H,13H2,1H3/p+1 |
| InChIKey | DNNOEQFOXXBLOK-UHFFFAOYSA-O |
| XLogP | 17.82 |
| TPSA | 511.88 Ų |
| H-Bond Donors | 6 |
| H-Bond Acceptors | 27 |
| Rotatable Bonds | 27 |
| Heavy Atoms | 161 |
| Complexity | — |
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2288.36 |
| LogP ≤ 5 | 17.82 |
| H-Bond Donors ≤ 5 | 6 |
| H-Bond Acceptors ≤ 10 | 27 |
| Structural Alerts | {'alert_name': 'N-hydroxyl_pyridine', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'} |
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