N-[3-fluoro-4-[[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]methyl]phenyl]-2-(trifluoromethoxy)benzenesulfonamide

C31H31F4N3O6S — CID 70964517

IUPACN-[3-fluoro-4-[[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]methyl]phenyl]-2-(trifluoromethoxy)benzenesulfonamide
SMILESCOc1cc2c(Cc3ccc(NS(=O)(=O)c4ccccc4OC(F)(F)F)cc3F)ccnc2cc1OCCCN1CCOCC1
InChIInChI=1S/C31H31F4N3O6S/c1-41-28-19-24-21(9-10-36-26(24)20-29(28)43-14-4-11-38-12-15-42-16-13-38)17-22-7-8-23(18-25(22)32)37-45(39,40)30-6-3-2-5-27(30)44-31(33,34)35/h2-3,5-10,18-20,37H,4,11-17H2,1H3
InChIKeyXEZLFSOPZXFJOL-UHFFFAOYSA-N
MW649.66 g/mol
LogP5.77
Rot. Bonds12

About N-[3-fluoro-4-[[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]methyl]phenyl]-2-(trifluoromethoxy)benzenesulfonamide

N-[3-fluoro-4-[[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]methyl]phenyl]-2-(trifluoromethoxy)benzenesulfonamide (PubChem CID 70964517) has the molecular formula C31H31F4N3O6S and a molecular weight of 649.66 g/mol. Its IUPAC name is N-[3-fluoro-4-[[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]methyl]phenyl]-2-(trifluoromethoxy)benzenesulfonamide.

Molecular Properties

Compound NameN-[3-fluoro-4-[[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]methyl]phenyl]-2-(trifluoromethoxy)benzenesulfonamide
PubChem CID70964517
Molecular FormulaC31H31F4N3O6S
Molecular Weight649.66 g/mol
Exact Mass649.19
IUPAC NameN-[3-fluoro-4-[[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]methyl]phenyl]-2-(trifluoromethoxy)benzenesulfonamide
SMILESCOc1cc2c(Cc3ccc(NS(=O)(=O)c4ccccc4OC(F)(F)F)cc3F)ccnc2cc1OCCCN1CCOCC1
InChIInChI=1S/C31H31F4N3O6S/c1-41-28-19-24-21(9-10-36-26(24)20-29(28)43-14-4-11-38-12-15-42-16-13-38)17-22-7-8-23(18-25(22)32)37-45(39,40)30-6-3-2-5-27(30)44-31(33,34)35/h2-3,5-10,18-20,37H,4,11-17H2,1H3
InChIKeyXEZLFSOPZXFJOL-UHFFFAOYSA-N
XLogP5.77
TPSA99.22 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500649.66
LogP ≤ 55.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[3-fluoro-4-[[6-methoxy-7-(2-piperidin-1-ylethoxy)quinolin-4-yl]methyl]phenyl]-2-(trifluoromethyl)benzenesulfonamide
CID 70964488
N-[4-fluoro-3-[6-methoxy-7-[3-(4-methylpiperidin-1-yl)propoxy]quinolin-4-yl]oxyphenyl]-2-(trifluoromethoxy)benzenesulfonamide
CID 67074121
N-[3-fluoro-4-[[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]methyl]phenyl]-2-oxo-3-phenylimidazolidine-1-carboxamide
CID 71122816
3-fluoro-4-[[6-methoxy-7-(2-morpholin-4-ylethoxy)quinolin-4-yl]methyl]-N-methylaniline;1-methoxy-3-phenylbenzene
CID 143878320
2-fluoro-N-[3-fluoro-4-[6-methoxy-7-(3-piperidin-1-ylpropoxy)quinolin-4-yl]oxyphenyl]benzenesulfonamide
CID 52914085
2-[[3-fluoro-4-[6-methoxy-7-(3-piperidin-1-ylpropoxy)quinolin-4-yl]oxyphenyl]sulfamoyl]-N-methylbenzeneamine oxide
CID 163866032
2,5-difluoro-N-[3-methoxy-4-[6-methoxy-7-[3-(4-methylpiperidin-1-yl)propoxy]quinolin-4-yl]oxyphenyl]benzenesulfonamide
CID 67074639
2-hydroxy-N-[3-[6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]quinolin-4-yl]oxyphenyl]benzenesulfonamide
CID 70938682
N-[3-fluoro-4-[6-methoxy-7-(2-morpholin-4-ylethoxy)quinolin-4-yl]oxyphenyl]-1-methylpyrazole-3-sulfonamide
CID 67074506
N-[3-fluoro-4-[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]oxyphenyl]-3-oxo-4-phenylbutanamide
CID 59791949
sodium 2-[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]ethanolate
CID 141269409
1-N'-[3-fluoro-4-[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]oxyphenyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide;hydrate
CID 53385812

Frequently Asked Questions

What is the IUPAC name of N-[3-fluoro-4-[[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]methyl]phenyl]-2-(trifluoromethoxy)benzenesulfonamide?
The IUPAC name of N-[3-fluoro-4-[[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]methyl]phenyl]-2-(trifluoromethoxy)benzenesulfonamide (CID 70964517) is N-[3-fluoro-4-[[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]methyl]phenyl]-2-(trifluoromethoxy)benzenesulfonamide.
What is the SMILES notation for N-[3-fluoro-4-[[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]methyl]phenyl]-2-(trifluoromethoxy)benzenesulfonamide?
The canonical SMILES for N-[3-fluoro-4-[[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]methyl]phenyl]-2-(trifluoromethoxy)benzenesulfonamide is COc1cc2c(Cc3ccc(NS(=O)(=O)c4ccccc4OC(F)(F)F)cc3F)ccnc2cc1OCCCN1CCOCC1.
What is the InChIKey of N-[3-fluoro-4-[[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]methyl]phenyl]-2-(trifluoromethoxy)benzenesulfonamide?
The InChIKey is XEZLFSOPZXFJOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31F4N3O6S/c1-41-28-19-24-21(9-10-36-26(24)20-29(28)43-14-4-11-38-12-15-42-16-13-38)17-22-7-8-23(18-25(22)32)37-45(39,40)30-6-3-2-5-27(30)44-31(33,34)35/h2-3,5-10,18-20,37H,4,11-17H2,1H3.
What are the key properties of N-[3-fluoro-4-[[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]methyl]phenyl]-2-(trifluoromethoxy)benzenesulfonamide?
N-[3-fluoro-4-[[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]methyl]phenyl]-2-(trifluoromethoxy)benzenesulfonamide has a molecular weight of 649.66 g/mol, XLogP of 5.77, 12 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-fluoro-4-[[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]methyl]phenyl]-2-(trifluoromethoxy)benzenesulfonamide is sourced from PubChem (CID 70964517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).