methyl 2-[[4-[[4-(trifluoromethylsulfanyl)benzoyl]amino]benzoyl]amino]acetate

C18H15F3N2O4S — CID 46636688

IUPACmethyl 2-[[4-[[4-(trifluoromethylsulfanyl)benzoyl]amino]benzoyl]amino]acetate
SMILESCOC(=O)CNC(=O)c1ccc(NC(=O)c2ccc(SC(F)(F)F)cc2)cc1
InChIInChI=1S/C18H15F3N2O4S/c1-27-15(24)10-22-16(25)11-2-6-13(7-3-11)23-17(26)12-4-8-14(9-5-12)28-18(19,20)21/h2-9H,10H2,1H3,(H,22,25)(H,23,26)
InChIKeyLXKBNLJWUANYAN-UHFFFAOYSA-N
MW412.39 g/mol
LogP3.45
Rot. Bonds6

About methyl 2-[[4-[[4-(trifluoromethylsulfanyl)benzoyl]amino]benzoyl]amino]acetate

methyl 2-[[4-[[4-(trifluoromethylsulfanyl)benzoyl]amino]benzoyl]amino]acetate (PubChem CID 46636688) has the molecular formula C18H15F3N2O4S and a molecular weight of 412.39 g/mol. Its IUPAC name is methyl 2-[[4-[[4-(trifluoromethylsulfanyl)benzoyl]amino]benzoyl]amino]acetate.

Molecular Properties

Compound Namemethyl 2-[[4-[[4-(trifluoromethylsulfanyl)benzoyl]amino]benzoyl]amino]acetate
PubChem CID46636688
Molecular FormulaC18H15F3N2O4S
Molecular Weight412.39 g/mol
Exact Mass412.07
IUPAC Namemethyl 2-[[4-[[4-(trifluoromethylsulfanyl)benzoyl]amino]benzoyl]amino]acetate
SMILESCOC(=O)CNC(=O)c1ccc(NC(=O)c2ccc(SC(F)(F)F)cc2)cc1
InChIInChI=1S/C18H15F3N2O4S/c1-27-15(24)10-22-16(25)11-2-6-13(7-3-11)23-17(26)12-4-8-14(9-5-12)28-18(19,20)21/h2-9H,10H2,1H3,(H,22,25)(H,23,26)
InChIKeyLXKBNLJWUANYAN-UHFFFAOYSA-N
XLogP3.45
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.39
LogP ≤ 53.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 2-[[4-[(4-fluorobenzoyl)amino]benzoyl]amino]acetate
CID 9049144
methyl 2-[[4-[(4-iodobenzoyl)amino]benzoyl]amino]acetate
CID 46828278
methyl 2-[[4-[[4-fluoro-3-(trifluoromethyl)benzoyl]amino]benzoyl]amino]acetate
CID 60596590
N-[2-(ethylamino)-2-oxoethyl]-4-(trifluoromethylsulfanyl)benzamide
CID 18145802
methyl 2-[[4-[[2-(4-fluorophenyl)sulfanylacetyl]amino]benzoyl]amino]acetate
CID 46421581
methyl 2-[[4-(propanoylamino)benzoyl]amino]acetate
CID 2985304
N-(3-acetamido-4-methoxyphenyl)-4-(trifluoromethylsulfanyl)benzamide
CID 24666765
N-[4-(1-methoxypropan-2-ylsulfamoyl)phenyl]-4-(trifluoromethylsulfanyl)benzamide
CID 46616213
N-(2-acetamidoethyl)-4-(trifluoromethylsulfanyl)benzamide
CID 30598296
2-methoxy-N-[4-(trifluoromethylsulfanyl)phenyl]acetamide
CID 60719081
methyl 2-[[4-(2-methylbutanoylamino)benzoyl]amino]acetate
CID 46569462
N-(5-acetamido-2-methoxyphenyl)-4-(trifluoromethylsulfanyl)benzamide
CID 26705416

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[4-[[4-(trifluoromethylsulfanyl)benzoyl]amino]benzoyl]amino]acetate?
The IUPAC name of methyl 2-[[4-[[4-(trifluoromethylsulfanyl)benzoyl]amino]benzoyl]amino]acetate (CID 46636688) is methyl 2-[[4-[[4-(trifluoromethylsulfanyl)benzoyl]amino]benzoyl]amino]acetate.
What is the SMILES notation for methyl 2-[[4-[[4-(trifluoromethylsulfanyl)benzoyl]amino]benzoyl]amino]acetate?
The canonical SMILES for methyl 2-[[4-[[4-(trifluoromethylsulfanyl)benzoyl]amino]benzoyl]amino]acetate is COC(=O)CNC(=O)c1ccc(NC(=O)c2ccc(SC(F)(F)F)cc2)cc1.
What is the InChIKey of methyl 2-[[4-[[4-(trifluoromethylsulfanyl)benzoyl]amino]benzoyl]amino]acetate?
The InChIKey is LXKBNLJWUANYAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15F3N2O4S/c1-27-15(24)10-22-16(25)11-2-6-13(7-3-11)23-17(26)12-4-8-14(9-5-12)28-18(19,20)21/h2-9H,10H2,1H3,(H,22,25)(H,23,26).
What are the key properties of methyl 2-[[4-[[4-(trifluoromethylsulfanyl)benzoyl]amino]benzoyl]amino]acetate?
methyl 2-[[4-[[4-(trifluoromethylsulfanyl)benzoyl]amino]benzoyl]amino]acetate has a molecular weight of 412.39 g/mol, XLogP of 3.45, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[4-[[4-(trifluoromethylsulfanyl)benzoyl]amino]benzoyl]amino]acetate is sourced from PubChem (CID 46636688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).