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

C103H85BBr2Cl3F8N13O20S3 — CID 163895457

IUPAC1-(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
SMILESCOc1cc(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
InChIInChI=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
InChIKeyQFFAGRFHRVJZJV-CQLUXEQSSA-N
MW2350.05 g/mol
LogP20.01
Rot. Bonds27

About 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

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.

Molecular Properties

Compound Name1-(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 CID163895457
Molecular FormulaC103H85BBr2Cl3F8N13O20S3
Molecular Weight2350.05 g/mol
Exact Mass2345.26
IUPAC Name1-(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
SMILESCOc1cc(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
InChIInChI=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
InChIKeyQFFAGRFHRVJZJV-CQLUXEQSSA-N
XLogP20.01
TPSA384.72 Ų
H-Bond Donors1
H-Bond Acceptors31
Rotatable Bonds27
Heavy Atoms153
Complexity

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002350.05
LogP ≤ 520.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1031

Computed Properties (RDKit)

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'}

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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 (CID 163895457) 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is 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.
What is the InChIKey of 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?
The InChIKey is QFFAGRFHRVJZJV-CQLUXEQSSA-N. The full InChI is 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.
What are the key properties of 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?
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 has a molecular weight of 2350.05 g/mol, XLogP of 20.01, 27 rotatable bonds, 1 hydrogen bond donors, and 31 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 163895457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).