C250H170BrCl26F4N39O54S27 — CID 158677533
1-[4-(7-aminoperoxysulfanyl-1-oxoisoquinolin-2-yl)-3-chlorophenyl]-3-(5-chlorothiophen-2-yl)sulfonylurea;1-[4-(7-bromo-1-oxoisoquinolin-2-yl)-3-chlorophenyl]-3-(5-chlorothiophen-2-yl)sulfonylurea;1-[3-chloro-4-(6-chloro-1-oxoisoquinolin-2-yl)phenyl]-3-(5-chlorothiophen-2-yl)sulfonylurea;1-[3-chloro-4-(7-chloro-1-oxoisoquinolin-2-yl)phenyl]-3-(5-chlorothiophen-2-yl)sulfonylurea;1-[3-chloro-4-(7-fluoro-1-oxoisoquinolin-2-yl)phenyl]-3-(5-chlorothiophen-2-yl)sulfonylurea;1-[3-chloro-4-(6-methoxy-1-oxoisoquinolin-2-yl)phenyl]-3-(5-chlorothiophen-2-yl)sulfonylurea;1-[3-chloro-4-(7-methoxy-1-oxoisoquinolin-2-yl)phenyl]-3-(5-chlorothiophen-2-yl)sulfonylurea;1-[3-chloro-4-[6-(methylamino)-1-oxoisoquinolin-2-yl]phenyl]-3-(5-chlorothiophen-2-yl)sulfonylurea;1-[3-chloro-4-(7-methylperoxysulfanyl-1-oxoisoquinolin-2-yl)phenyl]-3-(5-chlorothiophen-2-yl)sulfonylurea;1-[3-chloro-4-(7-methylsulfanyl-1-oxoisoquinolin-2-yl)phenyl]-3-(5-chlorothiophen-2-yl)sulfonylurea;1-[3-chloro-4-(1-oxo-6-pyrrolidin-1-ylisoquinolin-2-yl)phenyl]-3-(5-chlorothiophen-2-yl)sulfonylurea;1-[3-chloro-4-[1-oxo-7-(trifluoromethyl)isoquinolin-2-yl]phenyl]-3-(5-chlorothiophen-2-yl)sulfonylurea (PubChem CID 158677533) has the molecular formula C250H170BrCl26F4N39O54S27 and a molecular weight of 6527.81 g/mol. Its IUPAC name is 1-[4-(7-aminoperoxysulfanyl-1-oxoisoquinolin-2-yl)-3-chlorophenyl]-3-(5-chlorothiophen-2-yl)sulfonylurea;1-[4-(7-bromo-1-oxoisoquinolin-2-yl)-3-chlorophenyl]-3-(5-chlorothiophen-2-yl)sulfonylurea;1-[3-chloro-4-(6-chloro-1-oxoisoquinolin-2-yl)phenyl]-3-(5-chlorothiophen-2-yl)sulfonylurea;1-[3-chloro-4-(7-chloro-1-oxoisoquinolin-2-yl)phenyl]-3-(5-chlorothiophen-2-yl)sulfonylurea;1-[3-chloro-4-(7-fluoro-1-oxoisoquinolin-2-yl)phenyl]-3-(5-chlorothiophen-2-yl)sulfonylurea;1-[3-chloro-4-(6-methoxy-1-oxoisoquinolin-2-yl)phenyl]-3-(5-chlorothiophen-2-yl)sulfonylurea;1-[3-chloro-4-(7-methoxy-1-oxoisoquinolin-2-yl)phenyl]-3-(5-chlorothiophen-2-yl)sulfonylurea;1-[3-chloro-4-[6-(methylamino)-1-oxoisoquinolin-2-yl]phenyl]-3-(5-chlorothiophen-2-yl)sulfonylurea;1-[3-chloro-4-(7-methylperoxysulfanyl-1-oxoisoquinolin-2-yl)phenyl]-3-(5-chlorothiophen-2-yl)sulfonylurea;1-[3-chloro-4-(7-methylsulfanyl-1-oxoisoquinolin-2-yl)phenyl]-3-(5-chlorothiophen-2-yl)sulfonylurea;1-[3-chloro-4-(1-oxo-6-pyrrolidin-1-ylisoquinolin-2-yl)phenyl]-3-(5-chlorothiophen-2-yl)sulfonylurea;1-[3-chloro-4-[1-oxo-7-(trifluoromethyl)isoquinolin-2-yl]phenyl]-3-(5-chlorothiophen-2-yl)sulfonylurea.
| Compound Name | 1-[4-(7-aminoperoxysulfanyl-1-oxoisoquinolin-2-yl)-3-chlorophenyl]-3-(5-chlorothiophen-2-yl)sulfonylurea;1-[4-(7-bromo-1-oxoisoquinolin-2-yl)-3-chlorophenyl]-3-(5-chlorothiophen-2-yl)sulfonylurea;1-[3-chloro-4-(6-chloro-1-oxoisoquinolin-2-yl)phenyl]-3-(5-chlorothiophen-2-yl)sulfonylurea;1-[3-chloro-4-(7-chloro-1-oxoisoquinolin-2-yl)phenyl]-3-(5-chlorothiophen-2-yl)sulfonylurea;1-[3-chloro-4-(7-fluoro-1-oxoisoquinolin-2-yl)phenyl]-3-(5-chlorothiophen-2-yl)sulfonylurea;1-[3-chloro-4-(6-methoxy-1-oxoisoquinolin-2-yl)phenyl]-3-(5-chlorothiophen-2-yl)sulfonylurea;1-[3-chloro-4-(7-methoxy-1-oxoisoquinolin-2-yl)phenyl]-3-(5-chlorothiophen-2-yl)sulfonylurea;1-[3-chloro-4-[6-(methylamino)-1-oxoisoquinolin-2-yl]phenyl]-3-(5-chlorothiophen-2-yl)sulfonylurea;1-[3-chloro-4-(7-methylperoxysulfanyl-1-oxoisoquinolin-2-yl)phenyl]-3-(5-chlorothiophen-2-yl)sulfonylurea;1-[3-chloro-4-(7-methylsulfanyl-1-oxoisoquinolin-2-yl)phenyl]-3-(5-chlorothiophen-2-yl)sulfonylurea;1-[3-chloro-4-(1-oxo-6-pyrrolidin-1-ylisoquinolin-2-yl)phenyl]-3-(5-chlorothiophen-2-yl)sulfonylurea;1-[3-chloro-4-[1-oxo-7-(trifluoromethyl)isoquinolin-2-yl]phenyl]-3-(5-chlorothiophen-2-yl)sulfonylurea |
|---|---|
| PubChem CID | 158677533 |
| Molecular Formula | C250H170BrCl26F4N39O54S27 |
| Molecular Weight | 6527.81 g/mol |
| Exact Mass | 6508.52 |
| IUPAC Name | 1-[4-(7-aminoperoxysulfanyl-1-oxoisoquinolin-2-yl)-3-chlorophenyl]-3-(5-chlorothiophen-2-yl)sulfonylurea;1-[4-(7-bromo-1-oxoisoquinolin-2-yl)-3-chlorophenyl]-3-(5-chlorothiophen-2-yl)sulfonylurea;1-[3-chloro-4-(6-chloro-1-oxoisoquinolin-2-yl)phenyl]-3-(5-chlorothiophen-2-yl)sulfonylurea;1-[3-chloro-4-(7-chloro-1-oxoisoquinolin-2-yl)phenyl]-3-(5-chlorothiophen-2-yl)sulfonylurea;1-[3-chloro-4-(7-fluoro-1-oxoisoquinolin-2-yl)phenyl]-3-(5-chlorothiophen-2-yl)sulfonylurea;1-[3-chloro-4-(6-methoxy-1-oxoisoquinolin-2-yl)phenyl]-3-(5-chlorothiophen-2-yl)sulfonylurea;1-[3-chloro-4-(7-methoxy-1-oxoisoquinolin-2-yl)phenyl]-3-(5-chlorothiophen-2-yl)sulfonylurea;1-[3-chloro-4-[6-(methylamino)-1-oxoisoquinolin-2-yl]phenyl]-3-(5-chlorothiophen-2-yl)sulfonylurea;1-[3-chloro-4-(7-methylperoxysulfanyl-1-oxoisoquinolin-2-yl)phenyl]-3-(5-chlorothiophen-2-yl)sulfonylurea;1-[3-chloro-4-(7-methylsulfanyl-1-oxoisoquinolin-2-yl)phenyl]-3-(5-chlorothiophen-2-yl)sulfonylurea;1-[3-chloro-4-(1-oxo-6-pyrrolidin-1-ylisoquinolin-2-yl)phenyl]-3-(5-chlorothiophen-2-yl)sulfonylurea;1-[3-chloro-4-[1-oxo-7-(trifluoromethyl)isoquinolin-2-yl]phenyl]-3-(5-chlorothiophen-2-yl)sulfonylurea |
| SMILES | CNc1ccc2c(=O)n(-c3ccc(NC(=O)NS(=O)(=O)c4ccc(Cl)s4)cc3Cl)ccc2c1.COOSc1ccc2ccn(-c3ccc(NC(=O)NS(=O)(=O)c4ccc(Cl)s4)cc3Cl)c(=O)c2c1.COc1ccc2c(=O)n(-c3ccc(NC(=O)NS(=O)(=O)c4ccc(Cl)s4)cc3Cl)ccc2c1.COc1ccc2ccn(-c3ccc(NC(=O)NS(=O)(=O)c4ccc(Cl)s4)cc3Cl)c(=O)c2c1.CSc1ccc2ccn(-c3ccc(NC(=O)NS(=O)(=O)c4ccc(Cl)s4)cc3Cl)c(=O)c2c1.NOOSc1ccc2ccn(-c3ccc(NC(=O)NS(=O)(=O)c4ccc(Cl)s4)cc3Cl)c(=O)c2c1.O=C(Nc1ccc(-n2ccc3cc(Cl)ccc3c2=O)c(Cl)c1)NS(=O)(=O)c1ccc(Cl)s1.O=C(Nc1ccc(-n2ccc3cc(N4CCCC4)ccc3c2=O)c(Cl)c1)NS(=O)(=O)c1ccc(Cl)s1.O=C(Nc1ccc(-n2ccc3ccc(Br)cc3c2=O)c(Cl)c1)NS(=O)(=O)c1ccc(Cl)s1.O=C(Nc1ccc(-n2ccc3ccc(C(F)(F)F)cc3c2=O)c(Cl)c1)NS(=O)(=O)c1ccc(Cl)s1.O=C(Nc1ccc(-n2ccc3ccc(Cl)cc3c2=O)c(Cl)c1)NS(=O)(=O)c1ccc(Cl)s1.O=C(Nc1ccc(-n2ccc3ccc(F)cc3c2=O)c(Cl)c1)NS(=O)(=O)c1ccc(Cl)s1 |
| InChI | InChI=1S/C24H20Cl2N4O4S2.C21H12Cl2F3N3O4S2.C21H16Cl2N4O4S2.C21H15Cl2N3O6S3.2C21H15Cl2N3O5S2.C21H15Cl2N3O4S3.C20H12BrCl2N3O4S2.2C20H12Cl3N3O4S2.C20H12Cl2FN3O4S2.C20H14Cl2N4O6S3/c25-19-14-16(27-24(32)28-36(33,34)22-8-7-21(26)35-22)3-6-20(19)30-12-9-15-13-17(29-10-1-2-11-29)4-5-18(15)23(30)31;22-15-10-13(27-20(31)28-35(32,33)18-6-5-17(23)34-18)3-4-16(15)29-8-7-11-1-2-12(21(24,25)26)9-14(11)19(29)30;1-24-13-2-4-15-12(10-13)8-9-27(20(15)28)17-5-3-14(11-16(17)22)25-21(29)26-33(30,31)19-7-6-18(23)32-19;1-31-32-34-14-4-2-12-8-9-26(20(27)15(12)11-14)17-5-3-13(10-16(17)22)24-21(28)25-35(29,30)19-7-6-18(23)33-19;1-31-14-3-4-15-12(10-14)8-9-26(20(15)27)17-5-2-13(11-16(17)22)24-21(28)25-33(29,30)19-7-6-18(23)32-19;2*1-31-14-4-2-12-8-9-26(20(27)15(12)11-14)17-5-3-13(10-16(17)22)24-21(28)25-33(29,30)19-7-6-18(23)32-19;21-12-2-1-11-7-8-26(19(27)14(11)9-12)16-4-3-13(10-15(16)22)24-20(28)25-32(29,30)18-6-5-17(23)31-18;21-12-1-3-14-11(9-12)7-8-26(19(14)27)16-4-2-13(10-15(16)22)24-20(28)25-32(29,30)18-6-5-17(23)31-18;21-12-2-1-11-7-8-26(19(27)14(11)9-12)16-4-3-13(10-15(16)22)24-20(28)25-32(29,30)18-6-5-17(23)31-18;21-15-10-13(24-20(28)25-32(29,30)18-6-5-17(22)31-18)3-4-16(15)26-8-7-11-1-2-12(23)9-14(11)19(26)27;21-15-9-12(24-20(28)25-35(29,30)18-6-5-17(22)33-18)2-4-16(15)26-8-7-11-1-3-13(34-32-31-23)10-14(11)19(26)27/h3-9,12-14H,1-2,10-11H2,(H2,27,28,32);1-10H,(H2,27,28,31);2-11,24H,1H3,(H2,25,26,29);2-11H,1H3,(H2,24,25,28);3*2-11H,1H3,(H2,24,25,28);4*1-10H,(H2,24,25,28);1-10H,23H2,(H2,24,25,28) |
| InChIKey | IESAXDPFZDQMKY-UHFFFAOYSA-N |
| XLogP | 63.46 |
| TPSA | 1263.91 Ų |
| H-Bond Donors | 26 |
| H-Bond Acceptors | 84 |
| Rotatable Bonds | 59 |
| Heavy Atoms | 401 |
| Complexity | — |
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 6527.81 |
| LogP ≤ 5 | 63.46 |
| H-Bond Donors ≤ 5 | 26 |
| H-Bond Acceptors ≤ 10 | 84 |