methyl 2-[[2-(2,6-difluoro-N-methylsulfonylanilino)acetyl]amino]benzoate

C17H16F2N2O5S — CID 113157666

IUPACmethyl 2-[[2-(2,6-difluoro-N-methylsulfonylanilino)acetyl]amino]benzoate
SMILESCOC(=O)c1ccccc1NC(=O)CN(c1c(F)cccc1F)S(C)(=O)=O
InChIInChI=1S/C17H16F2N2O5S/c1-26-17(23)11-6-3-4-9-14(11)20-15(22)10-21(27(2,24)25)16-12(18)7-5-8-13(16)19/h3-9H,10H2,1-2H3,(H,20,22)
InChIKeyIHJBFXSWGWINIB-UHFFFAOYSA-N
MW398.39 g/mol
LogP2.16
Rot. Bonds6

About methyl 2-[[2-(2,6-difluoro-N-methylsulfonylanilino)acetyl]amino]benzoate

methyl 2-[[2-(2,6-difluoro-N-methylsulfonylanilino)acetyl]amino]benzoate (PubChem CID 113157666) has the molecular formula C17H16F2N2O5S and a molecular weight of 398.39 g/mol. Its IUPAC name is methyl 2-[[2-(2,6-difluoro-N-methylsulfonylanilino)acetyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 2-[[2-(2,6-difluoro-N-methylsulfonylanilino)acetyl]amino]benzoate
PubChem CID113157666
Molecular FormulaC17H16F2N2O5S
Molecular Weight398.39 g/mol
Exact Mass398.07
IUPAC Namemethyl 2-[[2-(2,6-difluoro-N-methylsulfonylanilino)acetyl]amino]benzoate
SMILESCOC(=O)c1ccccc1NC(=O)CN(c1c(F)cccc1F)S(C)(=O)=O
InChIInChI=1S/C17H16F2N2O5S/c1-26-17(23)11-6-3-4-9-14(11)20-15(22)10-21(27(2,24)25)16-12(18)7-5-8-13(16)19/h3-9H,10H2,1-2H3,(H,20,22)
InChIKeyIHJBFXSWGWINIB-UHFFFAOYSA-N
XLogP2.16
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.39
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-(2,6-difluoro-N-methylsulfonylanilino)-N-(2-fluorophenyl)acetamide
CID 113157644
methyl 2-[[2-(2-fluoroanilino)-2-oxoethyl]-methylsulfonylamino]benzoate
CID 113155909
methyl 2-[[2-(3-methoxy-N-methylsulfonylanilino)acetyl]amino]benzoate
CID 1097999
methyl 2-methyl-3-[[2-(N-methylsulfonylanilino)acetyl]amino]benzoate
CID 21372789
methyl 2-[[2-(2-cyano-N-methylsulfonylanilino)acetyl]amino]benzoate
CID 113157244
methyl 2-[[2-(2-cyanoanilino)-2-oxoethyl]-methylsulfonylamino]benzoate
CID 113155919
methyl 3-[[2-(2-ethyl-N-methylsulfonylanilino)acetyl]amino]-2-methylbenzoate
CID 2209012
methyl 2-[[2-[ethylsulfonyl(methyl)amino]acetyl]amino]benzoate
CID 94499210
methyl 2-[[2-(3-fluoroanilino)-2-oxoethyl]-methylsulfonylamino]benzoate
CID 113155917
N-(2-fluorophenyl)-2-(2,3,4-trifluoro-N-methylsulfonylanilino)acetamide
CID 113157538
2-(2,6-difluoro-N-methylsulfonylanilino)-N-(4-ethoxyphenyl)acetamide
CID 113157658
methyl 2-methyl-3-[[2-(3-methyl-N-methylsulfonylanilino)acetyl]amino]benzoate
CID 126270185

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-(2,6-difluoro-N-methylsulfonylanilino)acetyl]amino]benzoate?
The IUPAC name of methyl 2-[[2-(2,6-difluoro-N-methylsulfonylanilino)acetyl]amino]benzoate (CID 113157666) is methyl 2-[[2-(2,6-difluoro-N-methylsulfonylanilino)acetyl]amino]benzoate.
What is the SMILES notation for methyl 2-[[2-(2,6-difluoro-N-methylsulfonylanilino)acetyl]amino]benzoate?
The canonical SMILES for methyl 2-[[2-(2,6-difluoro-N-methylsulfonylanilino)acetyl]amino]benzoate is COC(=O)c1ccccc1NC(=O)CN(c1c(F)cccc1F)S(C)(=O)=O.
What is the InChIKey of methyl 2-[[2-(2,6-difluoro-N-methylsulfonylanilino)acetyl]amino]benzoate?
The InChIKey is IHJBFXSWGWINIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16F2N2O5S/c1-26-17(23)11-6-3-4-9-14(11)20-15(22)10-21(27(2,24)25)16-12(18)7-5-8-13(16)19/h3-9H,10H2,1-2H3,(H,20,22).
What are the key properties of methyl 2-[[2-(2,6-difluoro-N-methylsulfonylanilino)acetyl]amino]benzoate?
methyl 2-[[2-(2,6-difluoro-N-methylsulfonylanilino)acetyl]amino]benzoate has a molecular weight of 398.39 g/mol, XLogP of 2.16, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[2-(2,6-difluoro-N-methylsulfonylanilino)acetyl]amino]benzoate is sourced from PubChem (CID 113157666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).