C103H85BBr2Cl3F8N13O20S3 — CID 163895457
1-(4-bromo-5-chloro-2-methoxyphenyl)-N-[(4-methoxyphenyl)methyl]-2-oxo-N-pyridazin-3-ylquinoline-6-sulfonamide;1-[5-chloro-2-methoxy-4-[(1S,2S)-2-(trifluoromethyl)cyclopropyl]phenyl]-N-[(4-methoxyphenyl)methyl]-2-oxo-N-pyridazin-3-ylquinoline-6-sulfonamide;N-[(4-methoxyphenyl)methyl]pyridazin-3-amine;6-methyl-2-[(2S)-2-methylcyclopropyl]-1,3,6,2-dioxazaborocane-4,8-dione;(2,3,4,5,6-pentafluorophenyl) 1-(4-bromo-5-chloro-2-methoxyphenyl)-2-oxoquinoline-6-sulfonate (PubChem CID 163895457) has the molecular formula C103H85BBr2Cl3F8N13O20S3 and a molecular weight of 2350.05 g/mol. Its IUPAC name is 1-(4-bromo-5-chloro-2-methoxyphenyl)-N-[(4-methoxyphenyl)methyl]-2-oxo-N-pyridazin-3-ylquinoline-6-sulfonamide;1-[5-chloro-2-methoxy-4-[(1S,2S)-2-(trifluoromethyl)cyclopropyl]phenyl]-N-[(4-methoxyphenyl)methyl]-2-oxo-N-pyridazin-3-ylquinoline-6-sulfonamide;N-[(4-methoxyphenyl)methyl]pyridazin-3-amine;6-methyl-2-[(2S)-2-methylcyclopropyl]-1,3,6,2-dioxazaborocane-4,8-dione;(2,3,4,5,6-pentafluorophenyl) 1-(4-bromo-5-chloro-2-methoxyphenyl)-2-oxoquinoline-6-sulfonate.
| Compound Name | 1-(4-bromo-5-chloro-2-methoxyphenyl)-N-[(4-methoxyphenyl)methyl]-2-oxo-N-pyridazin-3-ylquinoline-6-sulfonamide;1-[5-chloro-2-methoxy-4-[(1S,2S)-2-(trifluoromethyl)cyclopropyl]phenyl]-N-[(4-methoxyphenyl)methyl]-2-oxo-N-pyridazin-3-ylquinoline-6-sulfonamide;N-[(4-methoxyphenyl)methyl]pyridazin-3-amine;6-methyl-2-[(2S)-2-methylcyclopropyl]-1,3,6,2-dioxazaborocane-4,8-dione;(2,3,4,5,6-pentafluorophenyl) 1-(4-bromo-5-chloro-2-methoxyphenyl)-2-oxoquinoline-6-sulfonate |
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| PubChem CID | 163895457 |
| Molecular Formula | C103H85BBr2Cl3F8N13O20S3 |
| Molecular Weight | 2350.05 g/mol |
| Exact Mass | 2345.26 |
| IUPAC Name | 1-(4-bromo-5-chloro-2-methoxyphenyl)-N-[(4-methoxyphenyl)methyl]-2-oxo-N-pyridazin-3-ylquinoline-6-sulfonamide;1-[5-chloro-2-methoxy-4-[(1S,2S)-2-(trifluoromethyl)cyclopropyl]phenyl]-N-[(4-methoxyphenyl)methyl]-2-oxo-N-pyridazin-3-ylquinoline-6-sulfonamide;N-[(4-methoxyphenyl)methyl]pyridazin-3-amine;6-methyl-2-[(2S)-2-methylcyclopropyl]-1,3,6,2-dioxazaborocane-4,8-dione;(2,3,4,5,6-pentafluorophenyl) 1-(4-bromo-5-chloro-2-methoxyphenyl)-2-oxoquinoline-6-sulfonate |
| SMILES | COc1cc(Br)c(Cl)cc1-n1c(=O)ccc2cc(S(=O)(=O)Oc3c(F)c(F)c(F)c(F)c3F)ccc21.COc1ccc(CN(c2cccnn2)S(=O)(=O)c2ccc3c(ccc(=O)n3-c3cc(Cl)c(Br)cc3OC)c2)cc1.COc1ccc(CN(c2cccnn2)S(=O)(=O)c2ccc3c(ccc(=O)n3-c3cc(Cl)c([C@H]4C[C@@H]4C(F)(F)F)cc3OC)c2)cc1.COc1ccc(CNc2cccnn2)cc1.C[C@H]1CC1B1OC(=O)CN(C)CC(=O)O1 |
| InChI | InChI=1S/C32H26ClF3N4O5S.C28H22BrClN4O5S.C22H10BrClF5NO5S.C12H13N3O.C9H14BNO4/c1-44-21-8-5-19(6-9-21)18-39(30-4-3-13-37-38-30)46(42,43)22-10-11-27-20(14-22)7-12-31(41)40(27)28-17-26(33)24(16-29(28)45-2)23-15-25(23)32(34,35)36;1-38-20-8-5-18(6-9-20)17-33(27-4-3-13-31-32-27)40(36,37)21-10-11-24-19(14-21)7-12-28(35)34(24)25-16-23(30)22(29)15-26(25)39-2;1-34-15-7-11(23)12(24)8-14(15)30-13-4-3-10(6-9(13)2-5-16(30)31)36(32,33)35-22-20(28)18(26)17(25)19(27)21(22)29;1-16-11-6-4-10(5-7-11)9-13-12-3-2-8-14-15-12;1-6-3-7(6)10-14-8(12)4-11(2)5-9(13)15-10/h3-14,16-17,23,25H,15,18H2,1-2H3;3-16H,17H2,1-2H3;2-8H,1H3;2-8H,9H2,1H3,(H,13,15);6-7H,3-5H2,1-2H3/t23-,25+;;;;6-,7?/m1...0/s1 |
| InChIKey | QFFAGRFHRVJZJV-CQLUXEQSSA-N |
| XLogP | 20.01 |
| TPSA | 384.72 Ų |
| H-Bond Donors | 1 |
| H-Bond Acceptors | 31 |
| Rotatable Bonds | 27 |
| Heavy Atoms | 153 |
| Complexity | — |
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2350.05 |
| LogP ≤ 5 | 20.01 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 31 |
| Structural Alerts | {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'} |
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