N-[3-fluoro-4-[[6-methoxy-7-(2-piperidin-1-ylethoxy)quinolin-4-yl]methyl]phenyl]-2-(trifluoromethyl)benzenesulfonamide

C31H31F4N3O4S — CID 70964488

IUPACN-[3-fluoro-4-[[6-methoxy-7-(2-piperidin-1-ylethoxy)quinolin-4-yl]methyl]phenyl]-2-(trifluoromethyl)benzenesulfonamide
SMILESCOc1cc2c(Cc3ccc(NS(=O)(=O)c4ccccc4C(F)(F)F)cc3F)ccnc2cc1OCCN1CCCCC1
InChIInChI=1S/C31H31F4N3O4S/c1-41-28-19-24-21(11-12-36-27(24)20-29(28)42-16-15-38-13-5-2-6-14-38)17-22-9-10-23(18-26(22)32)37-43(39,40)30-8-4-3-7-25(30)31(33,34)35/h3-4,7-12,18-20,37H,2,5-6,13-17H2,1H3
InChIKeyLZLUTHWLMCJTDM-UHFFFAOYSA-N
MW617.67 g/mol
LogP6.66
Rot. Bonds10

About N-[3-fluoro-4-[[6-methoxy-7-(2-piperidin-1-ylethoxy)quinolin-4-yl]methyl]phenyl]-2-(trifluoromethyl)benzenesulfonamide

N-[3-fluoro-4-[[6-methoxy-7-(2-piperidin-1-ylethoxy)quinolin-4-yl]methyl]phenyl]-2-(trifluoromethyl)benzenesulfonamide (PubChem CID 70964488) has the molecular formula C31H31F4N3O4S and a molecular weight of 617.67 g/mol. Its IUPAC name is N-[3-fluoro-4-[[6-methoxy-7-(2-piperidin-1-ylethoxy)quinolin-4-yl]methyl]phenyl]-2-(trifluoromethyl)benzenesulfonamide.

Molecular Properties

Compound NameN-[3-fluoro-4-[[6-methoxy-7-(2-piperidin-1-ylethoxy)quinolin-4-yl]methyl]phenyl]-2-(trifluoromethyl)benzenesulfonamide
PubChem CID70964488
Molecular FormulaC31H31F4N3O4S
Molecular Weight617.67 g/mol
Exact Mass617.20
IUPAC NameN-[3-fluoro-4-[[6-methoxy-7-(2-piperidin-1-ylethoxy)quinolin-4-yl]methyl]phenyl]-2-(trifluoromethyl)benzenesulfonamide
SMILESCOc1cc2c(Cc3ccc(NS(=O)(=O)c4ccccc4C(F)(F)F)cc3F)ccnc2cc1OCCN1CCCCC1
InChIInChI=1S/C31H31F4N3O4S/c1-41-28-19-24-21(11-12-36-27(24)20-29(28)42-16-15-38-13-5-2-6-14-38)17-22-9-10-23(18-26(22)32)37-43(39,40)30-8-4-3-7-25(30)31(33,34)35/h3-4,7-12,18-20,37H,2,5-6,13-17H2,1H3
InChIKeyLZLUTHWLMCJTDM-UHFFFAOYSA-N
XLogP6.66
TPSA80.76 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500617.67
LogP ≤ 56.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[3-fluoro-4-[[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]methyl]phenyl]-2-(trifluoromethoxy)benzenesulfonamide
CID 70964517
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-(1,1-difluoropropyl)-N-[3-fluoro-4-[6-methoxy-7-[3-(3-methylpiperidin-1-yl)propoxy]quinolin-4-yl]oxyphenyl]benzenesulfonamide
CID 143878386
3-fluoro-4-[[6-methoxy-7-(2-morpholin-4-ylethoxy)quinolin-4-yl]methyl]-N-methylaniline;1-methoxy-3-phenylbenzene
CID 143878320
methyl 3-[[3-fluoro-4-[6-methoxy-7-(3-piperidin-1-ylpropoxy)quinolin-4-yl]oxyphenyl]sulfamoyl]thiophene-2-carboxylate
CID 67073830
N-[6-methoxy-7-(2-piperidin-1-ylethoxy)quinazolin-4-yl]-2-methylbenzenesulfonamide
CID 10276098
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
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-piperidin-1-ylpropoxy)quinolin-4-yl]oxyphenyl]formamide
CID 130443825
4-(2-fluorophenoxy)-6-methoxy-7-(3-piperidin-1-ylpropoxy)quinoline
CID 141064108

Frequently Asked Questions

What is the IUPAC name of N-[3-fluoro-4-[[6-methoxy-7-(2-piperidin-1-ylethoxy)quinolin-4-yl]methyl]phenyl]-2-(trifluoromethyl)benzenesulfonamide?
The IUPAC name of N-[3-fluoro-4-[[6-methoxy-7-(2-piperidin-1-ylethoxy)quinolin-4-yl]methyl]phenyl]-2-(trifluoromethyl)benzenesulfonamide (CID 70964488) is N-[3-fluoro-4-[[6-methoxy-7-(2-piperidin-1-ylethoxy)quinolin-4-yl]methyl]phenyl]-2-(trifluoromethyl)benzenesulfonamide.
What is the SMILES notation for N-[3-fluoro-4-[[6-methoxy-7-(2-piperidin-1-ylethoxy)quinolin-4-yl]methyl]phenyl]-2-(trifluoromethyl)benzenesulfonamide?
The canonical SMILES for N-[3-fluoro-4-[[6-methoxy-7-(2-piperidin-1-ylethoxy)quinolin-4-yl]methyl]phenyl]-2-(trifluoromethyl)benzenesulfonamide is COc1cc2c(Cc3ccc(NS(=O)(=O)c4ccccc4C(F)(F)F)cc3F)ccnc2cc1OCCN1CCCCC1.
What is the InChIKey of N-[3-fluoro-4-[[6-methoxy-7-(2-piperidin-1-ylethoxy)quinolin-4-yl]methyl]phenyl]-2-(trifluoromethyl)benzenesulfonamide?
The InChIKey is LZLUTHWLMCJTDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31F4N3O4S/c1-41-28-19-24-21(11-12-36-27(24)20-29(28)42-16-15-38-13-5-2-6-14-38)17-22-9-10-23(18-26(22)32)37-43(39,40)30-8-4-3-7-25(30)31(33,34)35/h3-4,7-12,18-20,37H,2,5-6,13-17H2,1H3.
What are the key properties of N-[3-fluoro-4-[[6-methoxy-7-(2-piperidin-1-ylethoxy)quinolin-4-yl]methyl]phenyl]-2-(trifluoromethyl)benzenesulfonamide?
N-[3-fluoro-4-[[6-methoxy-7-(2-piperidin-1-ylethoxy)quinolin-4-yl]methyl]phenyl]-2-(trifluoromethyl)benzenesulfonamide has a molecular weight of 617.67 g/mol, XLogP of 6.66, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-fluoro-4-[[6-methoxy-7-(2-piperidin-1-ylethoxy)quinolin-4-yl]methyl]phenyl]-2-(trifluoromethyl)benzenesulfonamide is sourced from PubChem (CID 70964488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).