C109H81Cl5F3N17O24S5+2 — CID 159288693
4-tert-butyl-N-[7-chloro-2-[(5-cyano-1-hydroxypyridin-1-ium-3-yl)methyl]-1,3-dioxoisoindol-4-yl]benzenesulfonamide;4-tert-butyl-N-[7-chloro-2-(5-ethoxy-1-hydroxypyridin-1-ium-3-yl)-1,3-dioxoisoindol-4-yl]benzenesulfonamide;N-(7-chloro-1,3-dioxo-2-pyridin-3-ylisoindol-4-yl)-4-(difluoromethoxy)benzenesulfonamide;N-(7-chloro-1,3-dioxo-2-pyridin-3-ylisoindol-4-yl)-4-fluorobenzenesulfonamide;N-(7-chloro-1,3-dioxo-2-pyridin-3-ylisoindol-4-yl)-4-isocyanobenzenesulfonamide (PubChem CID 159288693) has the molecular formula C109H81Cl5F3N17O24S5+2 and a molecular weight of 2407.54 g/mol. Its IUPAC name is 4-tert-butyl-N-[7-chloro-2-[(5-cyano-1-hydroxypyridin-1-ium-3-yl)methyl]-1,3-dioxoisoindol-4-yl]benzenesulfonamide;4-tert-butyl-N-[7-chloro-2-(5-ethoxy-1-hydroxypyridin-1-ium-3-yl)-1,3-dioxoisoindol-4-yl]benzenesulfonamide;N-(7-chloro-1,3-dioxo-2-pyridin-3-ylisoindol-4-yl)-4-(difluoromethoxy)benzenesulfonamide;N-(7-chloro-1,3-dioxo-2-pyridin-3-ylisoindol-4-yl)-4-fluorobenzenesulfonamide;N-(7-chloro-1,3-dioxo-2-pyridin-3-ylisoindol-4-yl)-4-isocyanobenzenesulfonamide.
| Compound Name | 4-tert-butyl-N-[7-chloro-2-[(5-cyano-1-hydroxypyridin-1-ium-3-yl)methyl]-1,3-dioxoisoindol-4-yl]benzenesulfonamide;4-tert-butyl-N-[7-chloro-2-(5-ethoxy-1-hydroxypyridin-1-ium-3-yl)-1,3-dioxoisoindol-4-yl]benzenesulfonamide;N-(7-chloro-1,3-dioxo-2-pyridin-3-ylisoindol-4-yl)-4-(difluoromethoxy)benzenesulfonamide;N-(7-chloro-1,3-dioxo-2-pyridin-3-ylisoindol-4-yl)-4-fluorobenzenesulfonamide;N-(7-chloro-1,3-dioxo-2-pyridin-3-ylisoindol-4-yl)-4-isocyanobenzenesulfonamide |
|---|---|
| PubChem CID | 159288693 |
| Molecular Formula | C109H81Cl5F3N17O24S5+2 |
| Molecular Weight | 2407.54 g/mol |
| Exact Mass | 2403.26 |
| IUPAC Name | 4-tert-butyl-N-[7-chloro-2-[(5-cyano-1-hydroxypyridin-1-ium-3-yl)methyl]-1,3-dioxoisoindol-4-yl]benzenesulfonamide;4-tert-butyl-N-[7-chloro-2-(5-ethoxy-1-hydroxypyridin-1-ium-3-yl)-1,3-dioxoisoindol-4-yl]benzenesulfonamide;N-(7-chloro-1,3-dioxo-2-pyridin-3-ylisoindol-4-yl)-4-(difluoromethoxy)benzenesulfonamide;N-(7-chloro-1,3-dioxo-2-pyridin-3-ylisoindol-4-yl)-4-fluorobenzenesulfonamide;N-(7-chloro-1,3-dioxo-2-pyridin-3-ylisoindol-4-yl)-4-isocyanobenzenesulfonamide |
| SMILES | CC(C)(C)c1ccc(S(=O)(=O)Nc2ccc(Cl)c3c2C(=O)N(Cc2cc(C#N)c[n+](O)c2)C3=O)cc1.CCOc1cc(N2C(=O)c3c(Cl)ccc(NS(=O)(=O)c4ccc(C(C)(C)C)cc4)c3C2=O)c[n+](O)c1.O=C1c2c(Cl)ccc(NS(=O)(=O)c3ccc(F)cc3)c2C(=O)N1c1cccnc1.O=C1c2c(Cl)ccc(NS(=O)(=O)c3ccc(OC(F)F)cc3)c2C(=O)N1c1cccnc1.[C-]#[N+]c1ccc(S(=O)(=O)Nc2ccc(Cl)c3c2C(=O)N(c2cccnc2)C3=O)cc1 |
| InChI | InChI=1S/C25H21ClN4O5S.C25H24ClN3O6S.C20H12ClF2N3O5S.C20H11ClN4O4S.C19H11ClFN3O4S/c1-25(2,3)17-4-6-18(7-5-17)36(34,35)28-20-9-8-19(26)21-22(20)24(32)30(23(21)31)14-16-10-15(11-27)12-29(33)13-16;1-5-35-17-12-16(13-28(32)14-17)29-23(30)21-19(26)10-11-20(22(21)24(29)31)27-36(33,34)18-8-6-15(7-9-18)25(2,3)4;21-14-7-8-15(25-32(29,30)13-5-3-12(4-6-13)31-20(22)23)17-16(14)18(27)26(19(17)28)11-2-1-9-24-10-11;1-22-12-4-6-14(7-5-12)30(28,29)24-16-9-8-15(21)17-18(16)20(27)25(19(17)26)13-3-2-10-23-11-13;20-14-7-8-15(23-29(27,28)13-5-3-11(21)4-6-13)17-16(14)18(25)24(19(17)26)12-2-1-9-22-10-12/h4-10,12-13H,14H2,1-3H3,(H-,28,32,33);6-14H,5H2,1-4H3,(H-,27,31,32);1-10,20,25H;2-11,24H;1-10,23H/p+2 |
| InChIKey | FEPSYFTUHOWNHT-UHFFFAOYSA-P |
| XLogP | 19.09 |
| TPSA | 551.25 Ų |
| H-Bond Donors | 7 |
| H-Bond Acceptors | 28 |
| Rotatable Bonds | 25 |
| Heavy Atoms | 163 |
| Complexity | — |
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2407.54 |
| LogP ≤ 5 | 19.09 |
| H-Bond Donors ≤ 5 | 7 |
| H-Bond Acceptors ≤ 10 | 28 |
| Structural Alerts | {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'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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