methyl 2-[2-[4-(difluoromethylsulfanyl)anilino]-2-oxoethoxy]benzoate

C17H15F2NO4S — CID 42964430

IUPACmethyl 2-[2-[4-(difluoromethylsulfanyl)anilino]-2-oxoethoxy]benzoate
SMILESCOC(=O)c1ccccc1OCC(=O)Nc1ccc(SC(F)F)cc1
InChIInChI=1S/C17H15F2NO4S/c1-23-16(22)13-4-2-3-5-14(13)24-10-15(21)20-11-6-8-12(9-7-11)25-17(18)19/h2-9,17H,10H2,1H3,(H,20,21)
InChIKeyDBOGPIABVVBUGA-UHFFFAOYSA-N
MW367.37 g/mol
LogP3.81
Rot. Bonds7

About methyl 2-[2-[4-(difluoromethylsulfanyl)anilino]-2-oxoethoxy]benzoate

methyl 2-[2-[4-(difluoromethylsulfanyl)anilino]-2-oxoethoxy]benzoate (PubChem CID 42964430) has the molecular formula C17H15F2NO4S and a molecular weight of 367.37 g/mol. Its IUPAC name is methyl 2-[2-[4-(difluoromethylsulfanyl)anilino]-2-oxoethoxy]benzoate.

Molecular Properties

Compound Namemethyl 2-[2-[4-(difluoromethylsulfanyl)anilino]-2-oxoethoxy]benzoate
PubChem CID42964430
Molecular FormulaC17H15F2NO4S
Molecular Weight367.37 g/mol
Exact Mass367.07
IUPAC Namemethyl 2-[2-[4-(difluoromethylsulfanyl)anilino]-2-oxoethoxy]benzoate
SMILESCOC(=O)c1ccccc1OCC(=O)Nc1ccc(SC(F)F)cc1
InChIInChI=1S/C17H15F2NO4S/c1-23-16(22)13-4-2-3-5-14(13)24-10-15(21)20-11-6-8-12(9-7-11)25-17(18)19/h2-9,17H,10H2,1H3,(H,20,21)
InChIKeyDBOGPIABVVBUGA-UHFFFAOYSA-N
XLogP3.81
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.37
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[2-(diethylamino)-2-oxoethyl] 2-[2-[4-(difluoromethylsulfanyl)anilino]-2-oxoethoxy]benzoate
CID 29243511
N-[4-(difluoromethylsulfanyl)phenyl]-2-(2-fluorophenoxy)acetamide
CID 2326558
N-[4-(difluoromethylsulfanyl)phenyl]-2-[2-(1-imidazol-1-ylethenyl)phenoxy]acetamide
CID 24633206
methyl 2-[2-[4-(dimethylcarbamoyl)anilino]-2-oxoethoxy]benzoate
CID 7764243
2-[2-[4-(difluoromethylsulfanyl)anilino]-2-oxoethoxy]-N-(2-thiophen-2-ylethyl)benzamide
CID 26795665
methyl 2-[2-(4-butylanilino)-2-oxoethoxy]benzoate
CID 7764225
N-[4-(difluoromethylsulfanyl)phenyl]-2-(3-methylphenoxy)acetamide
CID 26499511
methyl 2-[2-[4-(1-benzofuran-2-yl)anilino]-2-oxoethoxy]benzoate
CID 19371200
methyl 2-[2-(2-iodoanilino)-2-oxoethoxy]benzoate
CID 7763964
N-[4-(difluoromethylsulfanyl)phenyl]-2-[4-(trifluoromethyl)phenoxy]acetamide
CID 7467585
methyl 2-[2-(2,5-difluoroanilino)-2-oxoethoxy]benzoate
CID 7763972
[2-(2,5-dimethoxyanilino)-2-oxoethyl] 2-[4-(difluoromethylsulfanyl)anilino]benzoate
CID 2343090

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-[4-(difluoromethylsulfanyl)anilino]-2-oxoethoxy]benzoate?
The IUPAC name of methyl 2-[2-[4-(difluoromethylsulfanyl)anilino]-2-oxoethoxy]benzoate (CID 42964430) is methyl 2-[2-[4-(difluoromethylsulfanyl)anilino]-2-oxoethoxy]benzoate.
What is the SMILES notation for methyl 2-[2-[4-(difluoromethylsulfanyl)anilino]-2-oxoethoxy]benzoate?
The canonical SMILES for methyl 2-[2-[4-(difluoromethylsulfanyl)anilino]-2-oxoethoxy]benzoate is COC(=O)c1ccccc1OCC(=O)Nc1ccc(SC(F)F)cc1.
What is the InChIKey of methyl 2-[2-[4-(difluoromethylsulfanyl)anilino]-2-oxoethoxy]benzoate?
The InChIKey is DBOGPIABVVBUGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15F2NO4S/c1-23-16(22)13-4-2-3-5-14(13)24-10-15(21)20-11-6-8-12(9-7-11)25-17(18)19/h2-9,17H,10H2,1H3,(H,20,21).
What are the key properties of methyl 2-[2-[4-(difluoromethylsulfanyl)anilino]-2-oxoethoxy]benzoate?
methyl 2-[2-[4-(difluoromethylsulfanyl)anilino]-2-oxoethoxy]benzoate has a molecular weight of 367.37 g/mol, XLogP of 3.81, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-[4-(difluoromethylsulfanyl)anilino]-2-oxoethoxy]benzoate is sourced from PubChem (CID 42964430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).