ethyl 2-[[2-(difluoromethylsulfanyl)benzoyl]amino]acetate

C12H13F2NO3S — CID 60816131

IUPACethyl 2-[[2-(difluoromethylsulfanyl)benzoyl]amino]acetate
SMILESCCOC(=O)CNC(=O)c1ccccc1SC(F)F
InChIInChI=1S/C12H13F2NO3S/c1-2-18-10(16)7-15-11(17)8-5-3-4-6-9(8)19-12(13)14/h3-6,12H,2,7H2,1H3,(H,15,17)
InChIKeyIGORJLIVZDQCBW-UHFFFAOYSA-N
MW289.30 g/mol
LogP2.29
Rot. Bonds6

About ethyl 2-[[2-(difluoromethylsulfanyl)benzoyl]amino]acetate

ethyl 2-[[2-(difluoromethylsulfanyl)benzoyl]amino]acetate (PubChem CID 60816131) has the molecular formula C12H13F2NO3S and a molecular weight of 289.30 g/mol. Its IUPAC name is ethyl 2-[[2-(difluoromethylsulfanyl)benzoyl]amino]acetate.

Molecular Properties

Compound Nameethyl 2-[[2-(difluoromethylsulfanyl)benzoyl]amino]acetate
PubChem CID60816131
Molecular FormulaC12H13F2NO3S
Molecular Weight289.30 g/mol
Exact Mass289.06
IUPAC Nameethyl 2-[[2-(difluoromethylsulfanyl)benzoyl]amino]acetate
SMILESCCOC(=O)CNC(=O)c1ccccc1SC(F)F
InChIInChI=1S/C12H13F2NO3S/c1-2-18-10(16)7-15-11(17)8-5-3-4-6-9(8)19-12(13)14/h3-6,12H,2,7H2,1H3,(H,15,17)
InChIKeyIGORJLIVZDQCBW-UHFFFAOYSA-N
XLogP2.29
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.30
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 4-[[2-(difluoromethylsulfanyl)benzoyl]amino]butanoate
CID 60718055
N-(2-bromoprop-2-enyl)-2-(difluoromethylsulfanyl)benzamide
CID 115594443
N-(2,2-difluoro-3-hydroxypropyl)-2-(difluoromethylsulfanyl)benzamide
CID 104857627
N-(2-aminoethyl)-2-(difluoromethylsulfanyl)benzamide;hydrochloride
CID 119382897
ethyl 2-[(2-ethoxybenzoyl)amino]acetate
CID 4056517
ethyl 2-[[2-(ethylamino)benzoyl]amino]acetate
CID 55177471
methyl 2-[(2-propylsulfanylbenzoyl)amino]acetate
CID 17310368
N-tert-butyl-2-(difluoromethylsulfanyl)benzamide
CID 60645913
ethyl 2-[(3-amino-2-methylbenzoyl)amino]acetate
CID 60812497
ethyl 4-[[2-(difluoromethylsulfanyl)benzoyl]amino]piperidine-1-carboxylate
CID 24644251
ethyl 2-[(2-iodo-3-methylbenzoyl)amino]acetate
CID 47329540
ethyl 2-[(2-bromo-3-methylbenzoyl)amino]acetate
CID 103853398

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[2-(difluoromethylsulfanyl)benzoyl]amino]acetate?
The IUPAC name of ethyl 2-[[2-(difluoromethylsulfanyl)benzoyl]amino]acetate (CID 60816131) is ethyl 2-[[2-(difluoromethylsulfanyl)benzoyl]amino]acetate.
What is the SMILES notation for ethyl 2-[[2-(difluoromethylsulfanyl)benzoyl]amino]acetate?
The canonical SMILES for ethyl 2-[[2-(difluoromethylsulfanyl)benzoyl]amino]acetate is CCOC(=O)CNC(=O)c1ccccc1SC(F)F.
What is the InChIKey of ethyl 2-[[2-(difluoromethylsulfanyl)benzoyl]amino]acetate?
The InChIKey is IGORJLIVZDQCBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F2NO3S/c1-2-18-10(16)7-15-11(17)8-5-3-4-6-9(8)19-12(13)14/h3-6,12H,2,7H2,1H3,(H,15,17).
What are the key properties of ethyl 2-[[2-(difluoromethylsulfanyl)benzoyl]amino]acetate?
ethyl 2-[[2-(difluoromethylsulfanyl)benzoyl]amino]acetate has a molecular weight of 289.30 g/mol, XLogP of 2.29, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[2-(difluoromethylsulfanyl)benzoyl]amino]acetate is sourced from PubChem (CID 60816131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).