C123H90Cl7FN21O27S12+ — CID 158535232
1-[3-chloro-4-(4-oxo-1H-quinolin-3-yl)phenyl]-3-(5-chlorothiophen-2-yl)sulfonylurea;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-[4-[1-hydroxy-6-(methylamino)-3-oxoindol-1-ium-2-yl]phenyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-[8-(methylamino)-2,5-dioxo-1H-1-benzazepin-4-yl]phenyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-[5-(methylamino)-1-oxoinden-2-yl]phenyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-[6-(methylamino)-3-oxoindol-2-yl]phenyl]urea (PubChem CID 158535232) has the molecular formula C123H90Cl7FN21O27S12+ and a molecular weight of 2946.17 g/mol. Its IUPAC name is 1-[3-chloro-4-(4-oxo-1H-quinolin-3-yl)phenyl]-3-(5-chlorothiophen-2-yl)sulfonylurea;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-[4-[1-hydroxy-6-(methylamino)-3-oxoindol-1-ium-2-yl]phenyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-[8-(methylamino)-2,5-dioxo-1H-1-benzazepin-4-yl]phenyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-[5-(methylamino)-1-oxoinden-2-yl]phenyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-[6-(methylamino)-3-oxoindol-2-yl]phenyl]urea.
| Compound Name | 1-[3-chloro-4-(4-oxo-1H-quinolin-3-yl)phenyl]-3-(5-chlorothiophen-2-yl)sulfonylurea;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-[4-[1-hydroxy-6-(methylamino)-3-oxoindol-1-ium-2-yl]phenyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-[8-(methylamino)-2,5-dioxo-1H-1-benzazepin-4-yl]phenyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-[5-(methylamino)-1-oxoinden-2-yl]phenyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-[6-(methylamino)-3-oxoindol-2-yl]phenyl]urea |
|---|---|
| PubChem CID | 158535232 |
| Molecular Formula | C123H90Cl7FN21O27S12+ |
| Molecular Weight | 2946.17 g/mol |
| Exact Mass | 2940.08 |
| IUPAC Name | 1-[3-chloro-4-(4-oxo-1H-quinolin-3-yl)phenyl]-3-(5-chlorothiophen-2-yl)sulfonylurea;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-[4-[1-hydroxy-6-(methylamino)-3-oxoindol-1-ium-2-yl]phenyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-[8-(methylamino)-2,5-dioxo-1H-1-benzazepin-4-yl]phenyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-[5-(methylamino)-1-oxoinden-2-yl]phenyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-[6-(methylamino)-3-oxoindol-2-yl]phenyl]urea |
| SMILES | CNc1ccc2c(=O)c(-c3ccc(NC(=O)NS(=O)(=O)c4ccc(Cl)s4)cc3)cc(=O)[nH]c2c1.CNc1ccc2c(c1)C=C(c1ccc(NC(=O)NS(=O)(=O)c3ccc(Cl)s3)cc1)C2=O.CNc1ccc2c(c1)N=C(c1ccc(NC(=O)NS(=O)(=O)c3ccc(Cl)s3)cc1)C2=O.CNc1ccc2c(c1)[N+](O)=C(c1ccc(NC(=O)NS(=O)(=O)c3ccc(Cl)s3)cc1)C2=O.O=C(Nc1ccc(-c2c[nH]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/C22H17ClN4O5S2.C21H16ClN3O4S2.C20H13Cl2N3O4S2.C20H13ClFN3O5S2.C20H15ClN4O5S2.C20H15ClN4O4S2/c1-24-14-6-7-15-17(10-14)26-19(28)11-16(21(15)29)12-2-4-13(5-3-12)25-22(30)27-34(31,32)20-9-8-18(23)33-20;1-23-15-6-7-16-13(10-15)11-17(20(16)26)12-2-4-14(5-3-12)24-21(27)25-31(28,29)19-9-8-18(22)30-19;21-15-9-11(24-20(27)25-31(28,29)18-8-7-17(22)30-18)5-6-12(15)14-10-23-16-4-2-1-3-13(16)19(14)26;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;1-22-13-6-7-14-15(10-13)25(28)18(19(14)26)11-2-4-12(5-3-11)23-20(27)24-32(29,30)17-9-8-16(21)31-17;1-22-13-6-7-14-15(10-13)24-18(19(14)26)11-2-4-12(5-3-11)23-20(27)25-31(28,29)17-9-8-16(21)30-17/h2-11,24H,1H3,(H,26,28)(H2,25,27,30);2-11,23H,1H3,(H2,24,25,27);1-10H,(H,23,26)(H2,24,25,27);1-9,17H,(H,24,27)(H2,23,25,28);2-10,28H,1H3,(H2,22,24,26,27);2-10,22H,1H3,(H2,23,25,27)/p+1 |
| InChIKey | VBDJREQEVGXWGD-UHFFFAOYSA-O |
| XLogP | 25.50 |
| TPSA | 715.51 Ų |
| H-Bond Donors | 20 |
| H-Bond Acceptors | 38 |
| Rotatable Bonds | 28 |
| Heavy Atoms | 191 |
| Complexity | — |
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2946.17 |
| LogP ≤ 5 | 25.50 |
| H-Bond Donors ≤ 5 | 20 |
| H-Bond Acceptors ≤ 10 | 38 |
| 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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