methyl 2-[[2-(3-fluoroanilino)-2-oxoethyl]-methylsulfonylamino]benzoate

C17H17FN2O5S — CID 113155917

IUPACmethyl 2-[[2-(3-fluoroanilino)-2-oxoethyl]-methylsulfonylamino]benzoate
SMILESCOC(=O)c1ccccc1N(CC(=O)Nc1cccc(F)c1)S(C)(=O)=O
InChIInChI=1S/C17H17FN2O5S/c1-25-17(22)14-8-3-4-9-15(14)20(26(2,23)24)11-16(21)19-13-7-5-6-12(18)10-13/h3-10H,11H2,1-2H3,(H,19,21)
InChIKeyHCHULFKODMCIEW-UHFFFAOYSA-N
MW380.40 g/mol
LogP2.02
Rot. Bonds6

About methyl 2-[[2-(3-fluoroanilino)-2-oxoethyl]-methylsulfonylamino]benzoate

methyl 2-[[2-(3-fluoroanilino)-2-oxoethyl]-methylsulfonylamino]benzoate (PubChem CID 113155917) has the molecular formula C17H17FN2O5S and a molecular weight of 380.40 g/mol. Its IUPAC name is methyl 2-[[2-(3-fluoroanilino)-2-oxoethyl]-methylsulfonylamino]benzoate.

Molecular Properties

Compound Namemethyl 2-[[2-(3-fluoroanilino)-2-oxoethyl]-methylsulfonylamino]benzoate
PubChem CID113155917
Molecular FormulaC17H17FN2O5S
Molecular Weight380.40 g/mol
Exact Mass380.08
IUPAC Namemethyl 2-[[2-(3-fluoroanilino)-2-oxoethyl]-methylsulfonylamino]benzoate
SMILESCOC(=O)c1ccccc1N(CC(=O)Nc1cccc(F)c1)S(C)(=O)=O
InChIInChI=1S/C17H17FN2O5S/c1-25-17(22)14-8-3-4-9-15(14)20(26(2,23)24)11-16(21)19-13-7-5-6-12(18)10-13/h3-10H,11H2,1-2H3,(H,19,21)
InChIKeyHCHULFKODMCIEW-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 4-[[2-(3-fluoroanilino)-2-oxoethyl]-methylsulfonylamino]benzoate
CID 113156070
2-(2,3-dichloro-N-methylsulfonylanilino)-N-(3-fluorophenyl)acetamide
CID 1322792
methyl 2-[[2-(2-fluoroanilino)-2-oxoethyl]-methylsulfonylamino]benzoate
CID 113155909
ethyl 2-[(2-anilino-2-oxoethyl)-methylsulfonylamino]benzoate
CID 113157108
methyl 2-chloro-5-[[2-(2-chloro-N-methylsulfonylanilino)acetyl]amino]benzoate
CID 126318297
methyl 2-[methylsulfonyl-[2-oxo-2-(propylamino)ethyl]amino]benzoate
CID 113155847
N-(3-acetamidophenyl)-2-(2,4-difluoro-N-methylsulfonylanilino)acetamide
CID 113156816
2-(3-chloro-N-methylsulfonylanilino)-N-(3-fluorophenyl)acetamide
CID 1318710
N-(3-bromophenyl)-2-(2-fluoro-N-methylsulfonylanilino)acetamide
CID 1349692
methyl 2-[[2-(2-cyanoanilino)-2-oxoethyl]-methylsulfonylamino]benzoate
CID 113155919
methyl 3-[[2-(2-ethyl-N-methylsulfonylanilino)acetyl]amino]-2-methylbenzoate
CID 2209012
2-(2-fluoro-N-(4-methoxyphenyl)sulfonylanilino)-N-(3-fluorophenyl)acetamide
CID 30266194

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-(3-fluoroanilino)-2-oxoethyl]-methylsulfonylamino]benzoate?
The IUPAC name of methyl 2-[[2-(3-fluoroanilino)-2-oxoethyl]-methylsulfonylamino]benzoate (CID 113155917) is methyl 2-[[2-(3-fluoroanilino)-2-oxoethyl]-methylsulfonylamino]benzoate.
What is the SMILES notation for methyl 2-[[2-(3-fluoroanilino)-2-oxoethyl]-methylsulfonylamino]benzoate?
The canonical SMILES for methyl 2-[[2-(3-fluoroanilino)-2-oxoethyl]-methylsulfonylamino]benzoate is COC(=O)c1ccccc1N(CC(=O)Nc1cccc(F)c1)S(C)(=O)=O.
What is the InChIKey of methyl 2-[[2-(3-fluoroanilino)-2-oxoethyl]-methylsulfonylamino]benzoate?
The InChIKey is HCHULFKODMCIEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17FN2O5S/c1-25-17(22)14-8-3-4-9-15(14)20(26(2,23)24)11-16(21)19-13-7-5-6-12(18)10-13/h3-10H,11H2,1-2H3,(H,19,21).
What are the key properties of methyl 2-[[2-(3-fluoroanilino)-2-oxoethyl]-methylsulfonylamino]benzoate?
methyl 2-[[2-(3-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-(3-fluoroanilino)-2-oxoethyl]-methylsulfonylamino]benzoate is sourced from PubChem (CID 113155917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).