methyl 2-[[2-[2-(2,2,2-trifluoroethylsulfanyl)anilino]acetyl]amino]benzoate

C18H17F3N2O3S — CID 43048401

IUPACmethyl 2-[[2-[2-(2,2,2-trifluoroethylsulfanyl)anilino]acetyl]amino]benzoate
SMILESCOC(=O)c1ccccc1NC(=O)CNc1ccccc1SCC(F)(F)F
InChIInChI=1S/C18H17F3N2O3S/c1-26-17(25)12-6-2-3-7-13(12)23-16(24)10-22-14-8-4-5-9-15(14)27-11-18(19,20)21/h2-9,22H,10-11H2,1H3,(H,23,24)
InChIKeyWFRGLEVTVIPPOD-UHFFFAOYSA-N
MW398.41 g/mol
LogP4.18
Rot. Bonds7

About methyl 2-[[2-[2-(2,2,2-trifluoroethylsulfanyl)anilino]acetyl]amino]benzoate

methyl 2-[[2-[2-(2,2,2-trifluoroethylsulfanyl)anilino]acetyl]amino]benzoate (PubChem CID 43048401) has the molecular formula C18H17F3N2O3S and a molecular weight of 398.41 g/mol. Its IUPAC name is methyl 2-[[2-[2-(2,2,2-trifluoroethylsulfanyl)anilino]acetyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 2-[[2-[2-(2,2,2-trifluoroethylsulfanyl)anilino]acetyl]amino]benzoate
PubChem CID43048401
Molecular FormulaC18H17F3N2O3S
Molecular Weight398.41 g/mol
Exact Mass398.09
IUPAC Namemethyl 2-[[2-[2-(2,2,2-trifluoroethylsulfanyl)anilino]acetyl]amino]benzoate
SMILESCOC(=O)c1ccccc1NC(=O)CNc1ccccc1SCC(F)(F)F
InChIInChI=1S/C18H17F3N2O3S/c1-26-17(25)12-6-2-3-7-13(12)23-16(24)10-22-14-8-4-5-9-15(14)27-11-18(19,20)21/h2-9,22H,10-11H2,1H3,(H,23,24)
InChIKeyWFRGLEVTVIPPOD-UHFFFAOYSA-N
XLogP4.18
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.41
LogP ≤ 54.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze methyl 2-[[2-[2-(2,2,2-trifluoroethylsulfanyl)anilino]acetyl]amino]benzoate with MolForge

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Related Compounds

N-(2-acetylphenyl)-2-[2-(2,2,2-trifluoroethylsulfanyl)anilino]acetamide
CID 46538000
N-(5-chloro-2-pyridinyl)-2-[2-(2,2,2-trifluoroethylsulfanyl)anilino]acetamide
CID 78844370
ethyl 2-[[2-(2-methoxycarbonylanilino)-2-oxoethyl]amino]benzoate
CID 109010102
N-(3,4-difluorophenyl)-2-[2-(2,2,2-trifluoroethylsulfanyl)anilino]acetamide
CID 46538030
methyl 2-[[2-(2-bromoanilino)-2-oxoethyl]amino]benzoate
CID 37472062
methyl 2-[[2-[4-chloro-3-(trifluoromethyl)anilino]acetyl]amino]benzoate
CID 9101546
methyl 2-[[2-(2-chlorophenyl)sulfanylacetyl]amino]benzoate
CID 2554185
methyl 2-[[2-(propan-2-ylamino)acetyl]amino]benzoate
CID 60640943
2-chloro-N-[2-(2,2,2-trifluoroethylsulfanyl)phenyl]acetamide
CID 43167988
4-hydroxy-N-[2-(2,2,2-trifluoroethylsulfanyl)phenyl]pentanamide
CID 79192003
methyl 2-[[2-(2,6-difluoroanilino)-2-oxoethyl]amino]benzoate
CID 37471980
methyl 2-[[2-(2,5-difluoroanilino)-2-oxoethyl]amino]benzoate
CID 37472105

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-[2-(2,2,2-trifluoroethylsulfanyl)anilino]acetyl]amino]benzoate?
The IUPAC name of methyl 2-[[2-[2-(2,2,2-trifluoroethylsulfanyl)anilino]acetyl]amino]benzoate (CID 43048401) is methyl 2-[[2-[2-(2,2,2-trifluoroethylsulfanyl)anilino]acetyl]amino]benzoate.
What is the SMILES notation for methyl 2-[[2-[2-(2,2,2-trifluoroethylsulfanyl)anilino]acetyl]amino]benzoate?
The canonical SMILES for methyl 2-[[2-[2-(2,2,2-trifluoroethylsulfanyl)anilino]acetyl]amino]benzoate is COC(=O)c1ccccc1NC(=O)CNc1ccccc1SCC(F)(F)F.
What is the InChIKey of methyl 2-[[2-[2-(2,2,2-trifluoroethylsulfanyl)anilino]acetyl]amino]benzoate?
The InChIKey is WFRGLEVTVIPPOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17F3N2O3S/c1-26-17(25)12-6-2-3-7-13(12)23-16(24)10-22-14-8-4-5-9-15(14)27-11-18(19,20)21/h2-9,22H,10-11H2,1H3,(H,23,24).
What are the key properties of methyl 2-[[2-[2-(2,2,2-trifluoroethylsulfanyl)anilino]acetyl]amino]benzoate?
methyl 2-[[2-[2-(2,2,2-trifluoroethylsulfanyl)anilino]acetyl]amino]benzoate has a molecular weight of 398.41 g/mol, XLogP of 4.18, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[2-[2-(2,2,2-trifluoroethylsulfanyl)anilino]acetyl]amino]benzoate is sourced from PubChem (CID 43048401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).