C119H75Cl9F2N17O27S12+ — CID 161329610
1-[3-chloro-4-(1-hydroxy-3-oxoindol-1-ium-2-yl)phenyl]-3-(5-chlorothiophen-2-yl)sulfonylurea;1-[3-chloro-4-(1-oxoinden-2-yl)phenyl]-3-(5-chlorothiophen-2-yl)sulfonylurea;1-[3-chloro-4-(3-oxoindol-2-yl)phenyl]-3-(5-chlorothiophen-2-yl)sulfonylurea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-(2,5-dioxo-1H-1-benzazepin-4-yl)phenyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-(2,4-dioxo-1H-quinolin-3-yl)-3-fluorophenyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[3-fluoro-4-(4-oxo-1H-quinolin-3-yl)phenyl]urea (PubChem CID 161329610) has the molecular formula C119H75Cl9F2N17O27S12+ and a molecular weight of 2916.88 g/mol. Its IUPAC name is 1-[3-chloro-4-(1-hydroxy-3-oxoindol-1-ium-2-yl)phenyl]-3-(5-chlorothiophen-2-yl)sulfonylurea;1-[3-chloro-4-(1-oxoinden-2-yl)phenyl]-3-(5-chlorothiophen-2-yl)sulfonylurea;1-[3-chloro-4-(3-oxoindol-2-yl)phenyl]-3-(5-chlorothiophen-2-yl)sulfonylurea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-(2,5-dioxo-1H-1-benzazepin-4-yl)phenyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-(2,4-dioxo-1H-quinolin-3-yl)-3-fluorophenyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[3-fluoro-4-(4-oxo-1H-quinolin-3-yl)phenyl]urea.
| Compound Name | 1-[3-chloro-4-(1-hydroxy-3-oxoindol-1-ium-2-yl)phenyl]-3-(5-chlorothiophen-2-yl)sulfonylurea;1-[3-chloro-4-(1-oxoinden-2-yl)phenyl]-3-(5-chlorothiophen-2-yl)sulfonylurea;1-[3-chloro-4-(3-oxoindol-2-yl)phenyl]-3-(5-chlorothiophen-2-yl)sulfonylurea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-(2,5-dioxo-1H-1-benzazepin-4-yl)phenyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-(2,4-dioxo-1H-quinolin-3-yl)-3-fluorophenyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[3-fluoro-4-(4-oxo-1H-quinolin-3-yl)phenyl]urea |
|---|---|
| PubChem CID | 161329610 |
| Molecular Formula | C119H75Cl9F2N17O27S12+ |
| Molecular Weight | 2916.88 g/mol |
| Exact Mass | 2909.88 |
| IUPAC Name | 1-[3-chloro-4-(1-hydroxy-3-oxoindol-1-ium-2-yl)phenyl]-3-(5-chlorothiophen-2-yl)sulfonylurea;1-[3-chloro-4-(1-oxoinden-2-yl)phenyl]-3-(5-chlorothiophen-2-yl)sulfonylurea;1-[3-chloro-4-(3-oxoindol-2-yl)phenyl]-3-(5-chlorothiophen-2-yl)sulfonylurea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-(2,5-dioxo-1H-1-benzazepin-4-yl)phenyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-(2,4-dioxo-1H-quinolin-3-yl)-3-fluorophenyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[3-fluoro-4-(4-oxo-1H-quinolin-3-yl)phenyl]urea |
| SMILES | O=C(Nc1ccc(-c2c[nH]c3ccccc3c2=O)c(F)c1)NS(=O)(=O)c1ccc(Cl)s1.O=C(Nc1ccc(-c2cc(=O)[nH]c3ccccc3c2=O)cc1)NS(=O)(=O)c1ccc(Cl)s1.O=C(Nc1ccc(C2=Cc3ccccc3C2=O)c(Cl)c1)NS(=O)(=O)c1ccc(Cl)s1.O=C(Nc1ccc(C2=Nc3ccccc3C2=O)c(Cl)c1)NS(=O)(=O)c1ccc(Cl)s1.O=C(Nc1ccc(C2=[N+](O)c3ccccc3C2=O)c(Cl)c1)NS(=O)(=O)c1ccc(Cl)s1.O=C(Nc1ccc(C2C(=O)Nc3ccccc3C2=O)c(F)c1)NS(=O)(=O)c1ccc(Cl)s1 |
| InChI | InChI=1S/C21H14ClN3O5S2.C20H12Cl2N2O4S2.C20H13ClFN3O5S2.C20H13ClFN3O4S2.C19H11Cl2N3O5S2.C19H11Cl2N3O4S2/c22-17-9-10-19(31-17)32(29,30)25-21(28)23-13-7-5-12(6-8-13)15-11-18(26)24-16-4-2-1-3-14(16)20(15)27;21-16-10-12(23-20(26)24-30(27,28)18-8-7-17(22)29-18)5-6-14(16)15-9-11-3-1-2-4-13(11)19(15)25;21-15-7-8-16(31-15)32(29,30)25-20(28)23-10-5-6-11(13(22)9-10)17-18(26)12-3-1-2-4-14(12)24-19(17)27;21-17-7-8-18(30-17)31(28,29)25-20(27)24-11-5-6-12(15(22)9-11)14-10-23-16-4-2-1-3-13(16)19(14)26;20-13-9-10(22-19(26)23-31(28,29)16-8-7-15(21)30-16)5-6-11(13)17-18(25)12-3-1-2-4-14(12)24(17)27;20-13-9-10(22-19(26)24-30(27,28)16-8-7-15(21)29-16)5-6-11(13)17-18(25)12-3-1-2-4-14(12)23-17/h1-11H,(H,24,26)(H2,23,25,28);1-10H,(H2,23,24,26);1-9,17H,(H,24,27)(H2,23,25,28);1-10H,(H,23,26)(H2,24,25,27);1-9,27H,(H,23,26);1-9H,(H2,22,24,26)/p+1 |
| InChIKey | ICTADCNQNBCFIW-UHFFFAOYSA-O |
| XLogP | 26.78 |
| TPSA | 667.39 Ų |
| H-Bond Donors | 16 |
| H-Bond Acceptors | 34 |
| Rotatable Bonds | 24 |
| Heavy Atoms | 186 |
| Complexity | — |
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2916.88 |
| LogP ≤ 5 | 26.78 |
| H-Bond Donors ≤ 5 | 16 |
| H-Bond Acceptors ≤ 10 | 34 |
| Structural Alerts | {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'} |
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