methyl 2-[[2-(2-fluoroanilino)-2-oxoethyl]-methylsulfonylamino]benzoate

C17H17FN2O5S — CID 113155909

IUPACmethyl 2-[[2-(2-fluoroanilino)-2-oxoethyl]-methylsulfonylamino]benzoate
SMILESCOC(=O)c1ccccc1N(CC(=O)Nc1ccccc1F)S(C)(=O)=O
InChIInChI=1S/C17H17FN2O5S/c1-25-17(22)12-7-3-6-10-15(12)20(26(2,23)24)11-16(21)19-14-9-5-4-8-13(14)18/h3-10H,11H2,1-2H3,(H,19,21)
InChIKeyYFMLLXBPSZSFNV-UHFFFAOYSA-N
MW380.40 g/mol
LogP2.02
Rot. Bonds6

About methyl 2-[[2-(2-fluoroanilino)-2-oxoethyl]-methylsulfonylamino]benzoate

methyl 2-[[2-(2-fluoroanilino)-2-oxoethyl]-methylsulfonylamino]benzoate (PubChem CID 113155909) has the molecular formula C17H17FN2O5S and a molecular weight of 380.40 g/mol. Its IUPAC name is methyl 2-[[2-(2-fluoroanilino)-2-oxoethyl]-methylsulfonylamino]benzoate.

Molecular Properties

Compound Namemethyl 2-[[2-(2-fluoroanilino)-2-oxoethyl]-methylsulfonylamino]benzoate
PubChem CID113155909
Molecular FormulaC17H17FN2O5S
Molecular Weight380.40 g/mol
Exact Mass380.08
IUPAC Namemethyl 2-[[2-(2-fluoroanilino)-2-oxoethyl]-methylsulfonylamino]benzoate
SMILESCOC(=O)c1ccccc1N(CC(=O)Nc1ccccc1F)S(C)(=O)=O
InChIInChI=1S/C17H17FN2O5S/c1-25-17(22)12-7-3-6-10-15(12)20(26(2,23)24)11-16(21)19-14-9-5-4-8-13(14)18/h3-10H,11H2,1-2H3,(H,19,21)
InChIKeyYFMLLXBPSZSFNV-UHFFFAOYSA-N
XLogP2.02
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.40
LogP ≤ 52.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 2-[[2-(2,6-difluoro-N-methylsulfonylanilino)acetyl]amino]benzoate
CID 113157666
methyl 2-[[2-(2-cyanoanilino)-2-oxoethyl]-methylsulfonylamino]benzoate
CID 113155919
N-(2-fluorophenyl)-2-(2,3,4-trifluoro-N-methylsulfonylanilino)acetamide
CID 113157538
N-(2-fluorophenyl)-2-[methylsulfonyl(naphthalen-1-yl)amino]acetamide
CID 17312968
methyl 2-[acetyl-[2-(2-fluoroanilino)-2-oxoethyl]amino]benzoate
CID 113176130
methyl 2-[[2-(3-fluoroanilino)-2-oxoethyl]-methylsulfonylamino]benzoate
CID 113155917
2-(2,6-difluoro-N-methylsulfonylanilino)-N-(2-fluorophenyl)acetamide
CID 113157644
methyl 2-[[2-(2-cyano-N-methylsulfonylanilino)acetyl]amino]benzoate
CID 113157244
methyl 3-[[2-(2-ethyl-N-methylsulfonylanilino)acetyl]amino]-2-methylbenzoate
CID 2209012
methyl 2-[methylsulfonyl-[2-oxo-2-(propylamino)ethyl]amino]benzoate
CID 113155847
methyl 3-[[2-(3-chloro-2-methyl-N-methylsulfonylanilino)acetyl]amino]-2-methylbenzoate
CID 21372786
methyl 3-[[2-(2,3-dichloro-N-methylsulfonylanilino)acetyl]amino]-2-methylbenzoate
CID 21371889

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-(2-fluoroanilino)-2-oxoethyl]-methylsulfonylamino]benzoate?
The IUPAC name of methyl 2-[[2-(2-fluoroanilino)-2-oxoethyl]-methylsulfonylamino]benzoate (CID 113155909) is methyl 2-[[2-(2-fluoroanilino)-2-oxoethyl]-methylsulfonylamino]benzoate.
What is the SMILES notation for methyl 2-[[2-(2-fluoroanilino)-2-oxoethyl]-methylsulfonylamino]benzoate?
The canonical SMILES for methyl 2-[[2-(2-fluoroanilino)-2-oxoethyl]-methylsulfonylamino]benzoate is COC(=O)c1ccccc1N(CC(=O)Nc1ccccc1F)S(C)(=O)=O.
What is the InChIKey of methyl 2-[[2-(2-fluoroanilino)-2-oxoethyl]-methylsulfonylamino]benzoate?
The InChIKey is YFMLLXBPSZSFNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17FN2O5S/c1-25-17(22)12-7-3-6-10-15(12)20(26(2,23)24)11-16(21)19-14-9-5-4-8-13(14)18/h3-10H,11H2,1-2H3,(H,19,21).
What are the key properties of methyl 2-[[2-(2-fluoroanilino)-2-oxoethyl]-methylsulfonylamino]benzoate?
methyl 2-[[2-(2-fluoroanilino)-2-oxoethyl]-methylsulfonylamino]benzoate has a molecular weight of 380.40 g/mol, XLogP of 2.02, 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-fluoroanilino)-2-oxoethyl]-methylsulfonylamino]benzoate is sourced from PubChem (CID 113155909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).