[2-(N-ethyl-4-fluoroanilino)-2-oxoethyl] 2-chloro-5-sulfamoylbenzoate

C17H16ClFN2O5S — CID 8506177

IUPAC[2-(N-ethyl-4-fluoroanilino)-2-oxoethyl] 2-chloro-5-sulfamoylbenzoate
SMILESCCN(C(=O)COC(=O)c1cc(S(N)(=O)=O)ccc1Cl)c1ccc(F)cc1
InChIInChI=1S/C17H16ClFN2O5S/c1-2-21(12-5-3-11(19)4-6-12)16(22)10-26-17(23)14-9-13(27(20,24)25)7-8-15(14)18/h3-9H,2,10H2,1H3,(H2,20,24,25)
InChIKeyOIWIQQUODFYLQX-UHFFFAOYSA-N
MW414.84 g/mol
LogP2.34
Rot. Bonds6

About [2-(N-ethyl-4-fluoroanilino)-2-oxoethyl] 2-chloro-5-sulfamoylbenzoate

[2-(N-ethyl-4-fluoroanilino)-2-oxoethyl] 2-chloro-5-sulfamoylbenzoate (PubChem CID 8506177) has the molecular formula C17H16ClFN2O5S and a molecular weight of 414.84 g/mol. Its IUPAC name is [2-(N-ethyl-4-fluoroanilino)-2-oxoethyl] 2-chloro-5-sulfamoylbenzoate.

Molecular Properties

Compound Name[2-(N-ethyl-4-fluoroanilino)-2-oxoethyl] 2-chloro-5-sulfamoylbenzoate
PubChem CID8506177
Molecular FormulaC17H16ClFN2O5S
Molecular Weight414.84 g/mol
Exact Mass414.05
IUPAC Name[2-(N-ethyl-4-fluoroanilino)-2-oxoethyl] 2-chloro-5-sulfamoylbenzoate
SMILESCCN(C(=O)COC(=O)c1cc(S(N)(=O)=O)ccc1Cl)c1ccc(F)cc1
InChIInChI=1S/C17H16ClFN2O5S/c1-2-21(12-5-3-11(19)4-6-12)16(22)10-26-17(23)14-9-13(27(20,24)25)7-8-15(14)18/h3-9H,2,10H2,1H3,(H2,20,24,25)
InChIKeyOIWIQQUODFYLQX-UHFFFAOYSA-N
XLogP2.34
TPSA106.77 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.84
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[2-(N-ethyl-4-fluoroanilino)-2-oxoethyl] 2-fluoro-5-sulfamoylbenzoate
CID 8506195
[2-(N-ethyl-4-fluoroanilino)-2-oxoethyl] 4-chloro-2-nitrobenzoate
CID 7874588
[2-(4-fluoroanilino)-2-oxoethyl] 2-chloro-5-(diethylsulfamoyl)benzoate
CID 2510257
[2-(dimethylamino)-2-oxoethyl] 2-chloro-5-(diethylsulfamoyl)benzoate
CID 7981376
[2-(N-ethyl-4-fluoroanilino)-2-oxoethyl] 2-benzoylbenzoate
CID 7612366
[2-(4-fluorophenyl)-2-oxoethyl] 2-chloro-5-(dimethylsulfamoyl)benzoate
CID 2654385
[2-(4-fluoroanilino)-2-oxoethyl] 2-chloro-5-[(4-fluorophenyl)-methylsulfamoyl]benzoate
CID 29142275
[2-[methyl(thiophen-2-ylmethyl)amino]-2-oxoethyl] 2-chloro-5-sulfamoylbenzoate
CID 31729782
[2-[[(2S)-butan-2-yl]amino]-2-oxoethyl] 2-chloro-5-[(4-fluorophenyl)-methylsulfamoyl]benzoate
CID 2696088
[2-(N-ethyl-4-fluoroanilino)-2-oxoethyl] 6-nitro-2,3-dihydro-1,4-benzodioxine-7-carboxylate
CID 7887108
[2-(2-fluorophenyl)-2-oxoethyl] 2-chloro-5-[(4-fluorophenyl)-methylsulfamoyl]benzoate
CID 29243383
[2-(4-methylsulfanylphenyl)-2-oxoethyl] 2-chloro-5-sulfamoylbenzoate
CID 42983575

Frequently Asked Questions

What is the IUPAC name of [2-(N-ethyl-4-fluoroanilino)-2-oxoethyl] 2-chloro-5-sulfamoylbenzoate?
The IUPAC name of [2-(N-ethyl-4-fluoroanilino)-2-oxoethyl] 2-chloro-5-sulfamoylbenzoate (CID 8506177) is [2-(N-ethyl-4-fluoroanilino)-2-oxoethyl] 2-chloro-5-sulfamoylbenzoate.
What is the SMILES notation for [2-(N-ethyl-4-fluoroanilino)-2-oxoethyl] 2-chloro-5-sulfamoylbenzoate?
The canonical SMILES for [2-(N-ethyl-4-fluoroanilino)-2-oxoethyl] 2-chloro-5-sulfamoylbenzoate is CCN(C(=O)COC(=O)c1cc(S(N)(=O)=O)ccc1Cl)c1ccc(F)cc1.
What is the InChIKey of [2-(N-ethyl-4-fluoroanilino)-2-oxoethyl] 2-chloro-5-sulfamoylbenzoate?
The InChIKey is OIWIQQUODFYLQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16ClFN2O5S/c1-2-21(12-5-3-11(19)4-6-12)16(22)10-26-17(23)14-9-13(27(20,24)25)7-8-15(14)18/h3-9H,2,10H2,1H3,(H2,20,24,25).
What are the key properties of [2-(N-ethyl-4-fluoroanilino)-2-oxoethyl] 2-chloro-5-sulfamoylbenzoate?
[2-(N-ethyl-4-fluoroanilino)-2-oxoethyl] 2-chloro-5-sulfamoylbenzoate has a molecular weight of 414.84 g/mol, XLogP of 2.34, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(N-ethyl-4-fluoroanilino)-2-oxoethyl] 2-chloro-5-sulfamoylbenzoate is sourced from PubChem (CID 8506177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).