methyl 2-[4-(difluoromethoxy)-2-ethyl-3-[[4-(ethylsulfonylamino)phenyl]methyl]-8-fluoroquinolin-5-yl]oxyacetate

C24H25F3N2O6S — CID 67458316

IUPACmethyl 2-[4-(difluoromethoxy)-2-ethyl-3-[[4-(ethylsulfonylamino)phenyl]methyl]-8-fluoroquinolin-5-yl]oxyacetate
SMILESCCc1nc2c(F)ccc(OCC(=O)OC)c2c(OC(F)F)c1Cc1ccc(NS(=O)(=O)CC)cc1
InChIInChI=1S/C24H25F3N2O6S/c1-4-18-16(12-14-6-8-15(9-7-14)29-36(31,32)5-2)23(35-24(26)27)21-19(34-13-20(30)33-3)11-10-17(25)22(21)28-18/h6-11,24,29H,4-5,12-13H2,1-3H3
InChIKeyWSRRAKNDNDRVKI-UHFFFAOYSA-N
MW526.53 g/mol
LogP4.44
Rot. Bonds11

About methyl 2-[4-(difluoromethoxy)-2-ethyl-3-[[4-(ethylsulfonylamino)phenyl]methyl]-8-fluoroquinolin-5-yl]oxyacetate

methyl 2-[4-(difluoromethoxy)-2-ethyl-3-[[4-(ethylsulfonylamino)phenyl]methyl]-8-fluoroquinolin-5-yl]oxyacetate (PubChem CID 67458316) has the molecular formula C24H25F3N2O6S and a molecular weight of 526.53 g/mol. Its IUPAC name is methyl 2-[4-(difluoromethoxy)-2-ethyl-3-[[4-(ethylsulfonylamino)phenyl]methyl]-8-fluoroquinolin-5-yl]oxyacetate.

Molecular Properties

Compound Namemethyl 2-[4-(difluoromethoxy)-2-ethyl-3-[[4-(ethylsulfonylamino)phenyl]methyl]-8-fluoroquinolin-5-yl]oxyacetate
PubChem CID67458316
Molecular FormulaC24H25F3N2O6S
Molecular Weight526.53 g/mol
Exact Mass526.14
IUPAC Namemethyl 2-[4-(difluoromethoxy)-2-ethyl-3-[[4-(ethylsulfonylamino)phenyl]methyl]-8-fluoroquinolin-5-yl]oxyacetate
SMILESCCc1nc2c(F)ccc(OCC(=O)OC)c2c(OC(F)F)c1Cc1ccc(NS(=O)(=O)CC)cc1
InChIInChI=1S/C24H25F3N2O6S/c1-4-18-16(12-14-6-8-15(9-7-14)29-36(31,32)5-2)23(35-24(26)27)21-19(34-13-20(30)33-3)11-10-17(25)22(21)28-18/h6-11,24,29H,4-5,12-13H2,1-3H3
InChIKeyWSRRAKNDNDRVKI-UHFFFAOYSA-N
XLogP4.44
TPSA103.82 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.53
LogP ≤ 54.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze methyl 2-[4-(difluoromethoxy)-2-ethyl-3-[[4-(ethylsulfonylamino)phenyl]methyl]-8-fluoroquinolin-5-yl]oxyacetate with MolForge

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Related Compounds

2-[2-ethyl-8-fluoro-4-methyl-3-[(4-methylsulfonylphenyl)methyl]quinolin-5-yl]oxyacetic acid
CID 25028068
methyl 2-[[3-[(4-bromophenyl)methyl]-2-ethyl-8-fluoro-4-oxo-1H-quinolin-5-yl]oxy]acetate
CID 66717579
2-[4-(difluoromethoxy)-8-fluoro-3-[(4-methoxyphenyl)methyl]quinolin-5-yl]oxybutanoic acid
CID 68765654
methyl 2-[3-[(4-chlorophenyl)methyl]-8-fluoro-1,4-dimethyl-2-oxoquinolin-5-yl]oxyacetate
CID 68605752
methyl 2-[5-chloro-2-[(4-chlorophenyl)methyl]quinolin-8-yl]oxyacetate
CID 68863621
methyl 2-[2-fluoro-4-(methylaminomethyl)phenoxy]acetate
CID 107686567
methyl 2-[4-(propylsulfonylamino)phenoxy]acetate
CID 61062745
N-(4-ethylphenyl)ethanesulfonamide
CID 896511
methyl 2-[[8-chloro-3-[(4-chloro-2-fluorophenyl)methyl]-2-ethyl-4-oxo-1H-quinolin-5-yl]oxy]acetate
CID 68783860
N-(3-fluoro-4-propan-2-yloxyphenyl)ethanesulfonamide
CID 110777486
methyl 2-(2,4-difluorophenoxy)acetate
CID 23434554
methyl 2-[4-(ethylsulfonylamino)anilino]propanoate
CID 66171933

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-(difluoromethoxy)-2-ethyl-3-[[4-(ethylsulfonylamino)phenyl]methyl]-8-fluoroquinolin-5-yl]oxyacetate?
The IUPAC name of methyl 2-[4-(difluoromethoxy)-2-ethyl-3-[[4-(ethylsulfonylamino)phenyl]methyl]-8-fluoroquinolin-5-yl]oxyacetate (CID 67458316) is methyl 2-[4-(difluoromethoxy)-2-ethyl-3-[[4-(ethylsulfonylamino)phenyl]methyl]-8-fluoroquinolin-5-yl]oxyacetate.
What is the SMILES notation for methyl 2-[4-(difluoromethoxy)-2-ethyl-3-[[4-(ethylsulfonylamino)phenyl]methyl]-8-fluoroquinolin-5-yl]oxyacetate?
The canonical SMILES for methyl 2-[4-(difluoromethoxy)-2-ethyl-3-[[4-(ethylsulfonylamino)phenyl]methyl]-8-fluoroquinolin-5-yl]oxyacetate is CCc1nc2c(F)ccc(OCC(=O)OC)c2c(OC(F)F)c1Cc1ccc(NS(=O)(=O)CC)cc1.
What is the InChIKey of methyl 2-[4-(difluoromethoxy)-2-ethyl-3-[[4-(ethylsulfonylamino)phenyl]methyl]-8-fluoroquinolin-5-yl]oxyacetate?
The InChIKey is WSRRAKNDNDRVKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25F3N2O6S/c1-4-18-16(12-14-6-8-15(9-7-14)29-36(31,32)5-2)23(35-24(26)27)21-19(34-13-20(30)33-3)11-10-17(25)22(21)28-18/h6-11,24,29H,4-5,12-13H2,1-3H3.
What are the key properties of methyl 2-[4-(difluoromethoxy)-2-ethyl-3-[[4-(ethylsulfonylamino)phenyl]methyl]-8-fluoroquinolin-5-yl]oxyacetate?
methyl 2-[4-(difluoromethoxy)-2-ethyl-3-[[4-(ethylsulfonylamino)phenyl]methyl]-8-fluoroquinolin-5-yl]oxyacetate has a molecular weight of 526.53 g/mol, XLogP of 4.44, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-(difluoromethoxy)-2-ethyl-3-[[4-(ethylsulfonylamino)phenyl]methyl]-8-fluoroquinolin-5-yl]oxyacetate is sourced from PubChem (CID 67458316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).