C104H99Cl5F5N23O15S6 — CID 159076329
2-chloro-N-[[3-(3-fluoro-2-pyridinyl)-1-(1-methylimidazol-4-yl)sulfonylazetidin-3-yl]methyl]-4-methylbenzamide;2-chloro-N-[[3-(3-fluoro-2-pyridinyl)-1-(1-methylpyrazol-4-yl)sulfonylazetidin-3-yl]methyl]-4-methylbenzamide;2-chloro-N-[[3-(3-fluoro-2-pyridinyl)-1-pyridin-3-ylsulfonylazetidin-3-yl]methyl]-4-methylbenzamide;2-chloro-N-[[3-(3-fluoro-2-pyridinyl)-1-thiophen-3-ylsulfonylazetidin-3-yl]methyl]-4-methylbenzamide;2-chloro-N-[[3-(3-fluoro-2-pyridinyl)-1-(2H-triazol-4-ylsulfonyl)azetidin-3-yl]methyl]-4-methylbenzamide (PubChem CID 159076329) has the molecular formula C104H99Cl5F5N23O15S6 and a molecular weight of 2375.74 g/mol. Its IUPAC name is 2-chloro-N-[[3-(3-fluoro-2-pyridinyl)-1-(1-methylimidazol-4-yl)sulfonylazetidin-3-yl]methyl]-4-methylbenzamide;2-chloro-N-[[3-(3-fluoro-2-pyridinyl)-1-(1-methylpyrazol-4-yl)sulfonylazetidin-3-yl]methyl]-4-methylbenzamide;2-chloro-N-[[3-(3-fluoro-2-pyridinyl)-1-pyridin-3-ylsulfonylazetidin-3-yl]methyl]-4-methylbenzamide;2-chloro-N-[[3-(3-fluoro-2-pyridinyl)-1-thiophen-3-ylsulfonylazetidin-3-yl]methyl]-4-methylbenzamide;2-chloro-N-[[3-(3-fluoro-2-pyridinyl)-1-(2H-triazol-4-ylsulfonyl)azetidin-3-yl]methyl]-4-methylbenzamide.
| Compound Name | 2-chloro-N-[[3-(3-fluoro-2-pyridinyl)-1-(1-methylimidazol-4-yl)sulfonylazetidin-3-yl]methyl]-4-methylbenzamide;2-chloro-N-[[3-(3-fluoro-2-pyridinyl)-1-(1-methylpyrazol-4-yl)sulfonylazetidin-3-yl]methyl]-4-methylbenzamide;2-chloro-N-[[3-(3-fluoro-2-pyridinyl)-1-pyridin-3-ylsulfonylazetidin-3-yl]methyl]-4-methylbenzamide;2-chloro-N-[[3-(3-fluoro-2-pyridinyl)-1-thiophen-3-ylsulfonylazetidin-3-yl]methyl]-4-methylbenzamide;2-chloro-N-[[3-(3-fluoro-2-pyridinyl)-1-(2H-triazol-4-ylsulfonyl)azetidin-3-yl]methyl]-4-methylbenzamide |
|---|---|
| PubChem CID | 159076329 |
| Molecular Formula | C104H99Cl5F5N23O15S6 |
| Molecular Weight | 2375.74 g/mol |
| Exact Mass | 2371.44 |
| IUPAC Name | 2-chloro-N-[[3-(3-fluoro-2-pyridinyl)-1-(1-methylimidazol-4-yl)sulfonylazetidin-3-yl]methyl]-4-methylbenzamide;2-chloro-N-[[3-(3-fluoro-2-pyridinyl)-1-(1-methylpyrazol-4-yl)sulfonylazetidin-3-yl]methyl]-4-methylbenzamide;2-chloro-N-[[3-(3-fluoro-2-pyridinyl)-1-pyridin-3-ylsulfonylazetidin-3-yl]methyl]-4-methylbenzamide;2-chloro-N-[[3-(3-fluoro-2-pyridinyl)-1-thiophen-3-ylsulfonylazetidin-3-yl]methyl]-4-methylbenzamide;2-chloro-N-[[3-(3-fluoro-2-pyridinyl)-1-(2H-triazol-4-ylsulfonyl)azetidin-3-yl]methyl]-4-methylbenzamide |
| SMILES | Cc1ccc(C(=O)NCC2(c3ncccc3F)CN(S(=O)(=O)c3cccnc3)C2)c(Cl)c1.Cc1ccc(C(=O)NCC2(c3ncccc3F)CN(S(=O)(=O)c3ccsc3)C2)c(Cl)c1.Cc1ccc(C(=O)NCC2(c3ncccc3F)CN(S(=O)(=O)c3cn(C)cn3)C2)c(Cl)c1.Cc1ccc(C(=O)NCC2(c3ncccc3F)CN(S(=O)(=O)c3cn[nH]n3)C2)c(Cl)c1.Cc1ccc(C(=O)NCC2(c3ncccc3F)CN(S(=O)(=O)c3cnn(C)c3)C2)c(Cl)c1 |
| InChI | InChI=1S/C22H20ClFN4O3S.2C21H21ClFN5O3S.C21H19ClFN3O3S2.C19H18ClFN6O3S/c1-15-6-7-17(18(23)10-15)21(29)27-12-22(20-19(24)5-3-9-26-20)13-28(14-22)32(30,31)16-4-2-8-25-11-16;1-14-5-6-16(17(22)8-14)20(29)25-11-21(19-18(23)4-3-7-24-19)12-28(13-21)32(30,31)15-9-26-27(2)10-15;1-14-5-6-15(16(22)8-14)20(29)25-10-21(19-17(23)4-3-7-24-19)11-28(12-21)32(30,31)18-9-27(2)13-26-18;1-14-4-5-16(17(22)9-14)20(27)25-11-21(19-18(23)3-2-7-24-19)12-26(13-21)31(28,29)15-6-8-30-10-15;1-12-4-5-13(14(20)7-12)18(28)23-9-19(17-15(21)3-2-6-22-17)10-27(11-19)31(29,30)16-8-24-26-25-16/h2-11H,12-14H2,1H3,(H,27,29);3-10H,11-13H2,1-2H3,(H,25,29);3-9,13H,10-12H2,1-2H3,(H,25,29);2-10H,11-13H2,1H3,(H,25,27);2-8H,9-11H2,1H3,(H,23,28)(H,24,25,26) |
| InChIKey | KAHJBOROMNRIAE-UHFFFAOYSA-N |
| XLogP | 12.82 |
| TPSA | 486.95 Ų |
| H-Bond Donors | 6 |
| H-Bond Acceptors | 28 |
| Rotatable Bonds | 30 |
| Heavy Atoms | 158 |
| Complexity | — |
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2375.74 |
| LogP ≤ 5 | 12.82 |
| H-Bond Donors ≤ 5 | 6 |
| H-Bond Acceptors ≤ 10 | 28 |