C119H76BrCl7F10N26O26S13 — CID 158997034
1-[4-(6-aminoperoxysulfanyl-4-oxoquinazolin-3-yl)-3-fluorophenyl]-3-(5-chlorothiophen-2-yl)sulfonylurea;1-[4-(6-bromo-4-oxoquinazolin-3-yl)-3-fluorophenyl]-3-(5-chlorothiophen-2-yl)sulfonylurea;1-[4-(6-chloro-4-oxoquinazolin-3-yl)-3-fluorophenyl]-3-(5-chlorothiophen-2-yl)sulfonylurea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[3-fluoro-4-(6-fluoro-4-oxoquinazolin-3-yl)phenyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[3-fluoro-4-(4-oxo-7-pyrrolidin-1-ylquinazolin-3-yl)phenyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[3-fluoro-4-[4-oxo-6-(trifluoromethyl)quinazolin-3-yl]phenyl]urea (PubChem CID 158997034) has the molecular formula C119H76BrCl7F10N26O26S13 and a molecular weight of 3221.00 g/mol. Its IUPAC name is 1-[4-(6-aminoperoxysulfanyl-4-oxoquinazolin-3-yl)-3-fluorophenyl]-3-(5-chlorothiophen-2-yl)sulfonylurea;1-[4-(6-bromo-4-oxoquinazolin-3-yl)-3-fluorophenyl]-3-(5-chlorothiophen-2-yl)sulfonylurea;1-[4-(6-chloro-4-oxoquinazolin-3-yl)-3-fluorophenyl]-3-(5-chlorothiophen-2-yl)sulfonylurea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[3-fluoro-4-(6-fluoro-4-oxoquinazolin-3-yl)phenyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[3-fluoro-4-(4-oxo-7-pyrrolidin-1-ylquinazolin-3-yl)phenyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[3-fluoro-4-[4-oxo-6-(trifluoromethyl)quinazolin-3-yl]phenyl]urea.
| Compound Name | 1-[4-(6-aminoperoxysulfanyl-4-oxoquinazolin-3-yl)-3-fluorophenyl]-3-(5-chlorothiophen-2-yl)sulfonylurea;1-[4-(6-bromo-4-oxoquinazolin-3-yl)-3-fluorophenyl]-3-(5-chlorothiophen-2-yl)sulfonylurea;1-[4-(6-chloro-4-oxoquinazolin-3-yl)-3-fluorophenyl]-3-(5-chlorothiophen-2-yl)sulfonylurea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[3-fluoro-4-(6-fluoro-4-oxoquinazolin-3-yl)phenyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[3-fluoro-4-(4-oxo-7-pyrrolidin-1-ylquinazolin-3-yl)phenyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[3-fluoro-4-[4-oxo-6-(trifluoromethyl)quinazolin-3-yl]phenyl]urea |
|---|---|
| PubChem CID | 158997034 |
| Molecular Formula | C119H76BrCl7F10N26O26S13 |
| Molecular Weight | 3221.00 g/mol |
| Exact Mass | 3213.86 |
| IUPAC Name | 1-[4-(6-aminoperoxysulfanyl-4-oxoquinazolin-3-yl)-3-fluorophenyl]-3-(5-chlorothiophen-2-yl)sulfonylurea;1-[4-(6-bromo-4-oxoquinazolin-3-yl)-3-fluorophenyl]-3-(5-chlorothiophen-2-yl)sulfonylurea;1-[4-(6-chloro-4-oxoquinazolin-3-yl)-3-fluorophenyl]-3-(5-chlorothiophen-2-yl)sulfonylurea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[3-fluoro-4-(6-fluoro-4-oxoquinazolin-3-yl)phenyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[3-fluoro-4-(4-oxo-7-pyrrolidin-1-ylquinazolin-3-yl)phenyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[3-fluoro-4-[4-oxo-6-(trifluoromethyl)quinazolin-3-yl]phenyl]urea |
| SMILES | NOOSc1ccc2ncn(-c3ccc(NC(=O)NS(=O)(=O)c4ccc(Cl)s4)cc3F)c(=O)c2c1.O=C(Nc1ccc(-n2cnc3cc(N4CCCC4)ccc3c2=O)c(F)c1)NS(=O)(=O)c1ccc(Cl)s1.O=C(Nc1ccc(-n2cnc3ccc(Br)cc3c2=O)c(F)c1)NS(=O)(=O)c1ccc(Cl)s1.O=C(Nc1ccc(-n2cnc3ccc(C(F)(F)F)cc3c2=O)c(F)c1)NS(=O)(=O)c1ccc(Cl)s1.O=C(Nc1ccc(-n2cnc3ccc(Cl)cc3c2=O)c(F)c1)NS(=O)(=O)c1ccc(Cl)s1.O=C(Nc1ccc(-n2cnc3ccc(F)cc3c2=O)c(F)c1)NS(=O)(=O)c1ccc(Cl)s1 |
| InChI | InChI=1S/C23H19ClFN5O4S2.C20H11ClF4N4O4S2.C19H11BrClFN4O4S2.C19H11Cl2FN4O4S2.C19H11ClF2N4O4S2.C19H13ClFN5O6S3/c24-20-7-8-21(35-20)36(33,34)28-23(32)27-14-3-6-19(17(25)11-14)30-13-26-18-12-15(29-9-1-2-10-29)4-5-16(18)22(30)31;21-16-5-6-17(34-16)35(32,33)28-19(31)27-11-2-4-15(13(22)8-11)29-9-26-14-3-1-10(20(23,24)25)7-12(14)18(29)30;2*20-10-1-3-14-12(7-10)18(27)26(9-23-14)15-4-2-11(8-13(15)22)24-19(28)25-32(29,30)17-6-5-16(21)31-17;20-16-5-6-17(31-16)32(29,30)25-19(28)24-11-2-4-15(13(22)8-11)26-9-23-14-3-1-10(21)7-12(14)18(26)27;20-16-5-6-17(33-16)35(29,30)25-19(28)24-10-1-4-15(13(21)7-10)26-9-23-14-3-2-11(34-32-31-22)8-12(14)18(26)27/h3-8,11-13H,1-2,9-10H2,(H2,27,28,32);1-9H,(H2,27,28,31);3*1-9H,(H2,24,25,28);1-9H,22H2,(H2,24,25,28) |
| InChIKey | JQWAKGNKSNHBSZ-UHFFFAOYSA-N |
| XLogP | 25.50 |
| TPSA | 708.68 Ų |
| H-Bond Donors | 13 |
| H-Bond Acceptors | 47 |
| Rotatable Bonds | 28 |
| Heavy Atoms | 202 |
| Complexity | — |
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 3221.00 |
| LogP ≤ 5 | 25.50 |
| H-Bond Donors ≤ 5 | 13 |
| H-Bond Acceptors ≤ 10 | 47 |
| Structural Alerts | {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'} |
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