3,5-dichloro-N-[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-methylphenyl]-2-methoxybenzenesulfonamide;N-[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluorophenyl]-2-(trifluoromethoxy)benzenesulfonamide

C49H40Cl2F4N4O12S2 — CID 160597280

IUPAC3,5-dichloro-N-[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-methylphenyl]-2-methoxybenzenesulfonamide;N-[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluorophenyl]-2-(trifluoromethoxy)benzenesulfonamide
SMILESCOc1cc2nccc(Oc3ccc(NS(=O)(=O)c4cc(Cl)cc(Cl)c4OC)cc3C)c2cc1OC.COc1cc2nccc(Oc3ccc(NS(=O)(=O)c4ccccc4OC(F)(F)F)cc3F)c2cc1OC
InChIInChI=1S/C25H22Cl2N2O6S.C24H18F4N2O6S/c1-14-9-16(29-36(30,31)24-11-15(26)10-18(27)25(24)34-4)5-6-20(14)35-21-7-8-28-19-13-23(33-3)22(32-2)12-17(19)21;1-33-21-12-15-17(13-22(21)34-2)29-10-9-18(15)35-19-8-7-14(11-16(19)25)30-37(31,32)23-6-4-3-5-20(23)36-24(26,27)28/h5-13,29H,1-4H3;3-13,30H,1-2H3
InChIKeyRDUKBBNDKMGHOR-UHFFFAOYSA-N
MW1087.91 g/mol
LogP12.35
Rot. Bonds16

About 3,5-dichloro-N-[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-methylphenyl]-2-methoxybenzenesulfonamide;N-[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluorophenyl]-2-(trifluoromethoxy)benzenesulfonamide

3,5-dichloro-N-[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-methylphenyl]-2-methoxybenzenesulfonamide;N-[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluorophenyl]-2-(trifluoromethoxy)benzenesulfonamide (PubChem CID 160597280) has the molecular formula C49H40Cl2F4N4O12S2 and a molecular weight of 1087.91 g/mol. Its IUPAC name is 3,5-dichloro-N-[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-methylphenyl]-2-methoxybenzenesulfonamide;N-[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluorophenyl]-2-(trifluoromethoxy)benzenesulfonamide.

Molecular Properties

Compound Name3,5-dichloro-N-[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-methylphenyl]-2-methoxybenzenesulfonamide;N-[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluorophenyl]-2-(trifluoromethoxy)benzenesulfonamide
PubChem CID160597280
Molecular FormulaC49H40Cl2F4N4O12S2
Molecular Weight1087.91 g/mol
Exact Mass1086.14
IUPAC Name3,5-dichloro-N-[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-methylphenyl]-2-methoxybenzenesulfonamide;N-[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluorophenyl]-2-(trifluoromethoxy)benzenesulfonamide
SMILESCOc1cc2nccc(Oc3ccc(NS(=O)(=O)c4cc(Cl)cc(Cl)c4OC)cc3C)c2cc1OC.COc1cc2nccc(Oc3ccc(NS(=O)(=O)c4ccccc4OC(F)(F)F)cc3F)c2cc1OC
InChIInChI=1S/C25H22Cl2N2O6S.C24H18F4N2O6S/c1-14-9-16(29-36(30,31)24-11-15(26)10-18(27)25(24)34-4)5-6-20(14)35-21-7-8-28-19-13-23(33-3)22(32-2)12-17(19)21;1-33-21-12-15-17(13-22(21)34-2)29-10-9-18(15)35-19-8-7-14(11-16(19)25)30-37(31,32)23-6-4-3-5-20(23)36-24(26,27)28/h5-13,29H,1-4H3;3-13,30H,1-2H3
InChIKeyRDUKBBNDKMGHOR-UHFFFAOYSA-N
XLogP12.35
TPSA191.96 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds16
Heavy Atoms73
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001087.91
LogP ≤ 512.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1014

Analyze 3,5-dichloro-N-[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-methylphenyl]-2-methoxybenzenesulfonamide;N-[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluorophenyl]-2-(trifluoromethoxy)benzenesulfonamide with MolForge

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Related Compounds

3,5-dichloro-N-[3-fluoro-4-[6-methoxy-7-[3-(3-methylpiperidin-1-yl)propoxy]quinolin-4-yl]oxyphenyl]-2-methoxybenzenesulfonamide
CID 52913982
N-[4-fluoro-3-[6-methoxy-7-[3-(4-methylpiperidin-1-yl)propoxy]quinolin-4-yl]oxyphenyl]-2-(trifluoromethoxy)benzenesulfonamide
CID 67074121
N-[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-methylphenyl]-3-phenylbenzenesulfonamide
CID 58229291
4-[4-[4-[(2,5-difluorophenyl)sulfonylamino]-2-fluorophenoxy]-6-methoxyquinolin-7-yl]oxybutyl acetate
CID 67959157
2-fluoro-N-[3-fluoro-4-[6-methoxy-7-(3-piperidin-1-ylpropoxy)quinolin-4-yl]oxyphenyl]benzenesulfonamide
CID 52914085
N-[3-fluoro-4-[[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]methyl]phenyl]-2-(trifluoromethoxy)benzenesulfonamide
CID 70964517
4-(6,7-dimethoxyquinolin-4-yl)oxy-N-ethyl-3-fluoroaniline
CID 67457884
2-[[3-fluoro-4-[6-methoxy-7-(3-piperidin-1-ylpropoxy)quinolin-4-yl]oxyphenyl]sulfamoyl]-N-methylbenzeneamine oxide
CID 163866032
N-[4-methoxy-3-(trifluoromethyl)phenyl]-2-(trifluoromethoxy)benzenesulfonamide
CID 3841687
4-bromo-N-[4-(6,7-dimethoxyquinolin-4-yl)oxy-2-fluorophenyl]-2-(trifluoromethoxy)benzenesulfonamide
CID 58229399
2-(1,1-difluoropropyl)-N-[3-fluoro-4-[6-methoxy-7-[3-(3-methylpiperidin-1-yl)propoxy]quinolin-4-yl]oxyphenyl]benzenesulfonamide
CID 143878386
2-fluoro-N-[3-fluoro-4-[6-methoxy-7-[3-(3-methylpiperidin-1-yl)propoxy]quinolin-4-yl]oxyphenyl]-5-methylbenzenesulfonamide
CID 67071565

Frequently Asked Questions

What is the IUPAC name of 3,5-dichloro-N-[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-methylphenyl]-2-methoxybenzenesulfonamide;N-[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluorophenyl]-2-(trifluoromethoxy)benzenesulfonamide?
The IUPAC name of 3,5-dichloro-N-[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-methylphenyl]-2-methoxybenzenesulfonamide;N-[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluorophenyl]-2-(trifluoromethoxy)benzenesulfonamide (CID 160597280) is 3,5-dichloro-N-[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-methylphenyl]-2-methoxybenzenesulfonamide;N-[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluorophenyl]-2-(trifluoromethoxy)benzenesulfonamide.
What is the SMILES notation for 3,5-dichloro-N-[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-methylphenyl]-2-methoxybenzenesulfonamide;N-[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluorophenyl]-2-(trifluoromethoxy)benzenesulfonamide?
The canonical SMILES for 3,5-dichloro-N-[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-methylphenyl]-2-methoxybenzenesulfonamide;N-[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluorophenyl]-2-(trifluoromethoxy)benzenesulfonamide is COc1cc2nccc(Oc3ccc(NS(=O)(=O)c4cc(Cl)cc(Cl)c4OC)cc3C)c2cc1OC.COc1cc2nccc(Oc3ccc(NS(=O)(=O)c4ccccc4OC(F)(F)F)cc3F)c2cc1OC.
What is the InChIKey of 3,5-dichloro-N-[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-methylphenyl]-2-methoxybenzenesulfonamide;N-[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluorophenyl]-2-(trifluoromethoxy)benzenesulfonamide?
The InChIKey is RDUKBBNDKMGHOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22Cl2N2O6S.C24H18F4N2O6S/c1-14-9-16(29-36(30,31)24-11-15(26)10-18(27)25(24)34-4)5-6-20(14)35-21-7-8-28-19-13-23(33-3)22(32-2)12-17(19)21;1-33-21-12-15-17(13-22(21)34-2)29-10-9-18(15)35-19-8-7-14(11-16(19)25)30-37(31,32)23-6-4-3-5-20(23)36-24(26,27)28/h5-13,29H,1-4H3;3-13,30H,1-2H3.
What are the key properties of 3,5-dichloro-N-[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-methylphenyl]-2-methoxybenzenesulfonamide;N-[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluorophenyl]-2-(trifluoromethoxy)benzenesulfonamide?
3,5-dichloro-N-[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-methylphenyl]-2-methoxybenzenesulfonamide;N-[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluorophenyl]-2-(trifluoromethoxy)benzenesulfonamide has a molecular weight of 1087.91 g/mol, XLogP of 12.35, 16 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dichloro-N-[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-methylphenyl]-2-methoxybenzenesulfonamide;N-[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluorophenyl]-2-(trifluoromethoxy)benzenesulfonamide is sourced from PubChem (CID 160597280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).