[2-(4-fluoroanilino)-2-oxoethyl] 4-chloro-3-(methylsulfamoyl)benzoate

C16H14ClFN2O5S — CID 7823723

IUPAC[2-(4-fluoroanilino)-2-oxoethyl] 4-chloro-3-(methylsulfamoyl)benzoate
SMILESCNS(=O)(=O)c1cc(C(=O)OCC(=O)Nc2ccc(F)cc2)ccc1Cl
InChIInChI=1S/C16H14ClFN2O5S/c1-19-26(23,24)14-8-10(2-7-13(14)17)16(22)25-9-15(21)20-12-5-3-11(18)4-6-12/h2-8,19H,9H2,1H3,(H,20,21)
InChIKeyVSMPGINTANPNJJ-UHFFFAOYSA-N
MW400.82 g/mol
LogP2.18
Rot. Bonds6

About [2-(4-fluoroanilino)-2-oxoethyl] 4-chloro-3-(methylsulfamoyl)benzoate

[2-(4-fluoroanilino)-2-oxoethyl] 4-chloro-3-(methylsulfamoyl)benzoate (PubChem CID 7823723) has the molecular formula C16H14ClFN2O5S and a molecular weight of 400.82 g/mol. Its IUPAC name is [2-(4-fluoroanilino)-2-oxoethyl] 4-chloro-3-(methylsulfamoyl)benzoate.

Molecular Properties

Compound Name[2-(4-fluoroanilino)-2-oxoethyl] 4-chloro-3-(methylsulfamoyl)benzoate
PubChem CID7823723
Molecular FormulaC16H14ClFN2O5S
Molecular Weight400.82 g/mol
Exact Mass400.03
IUPAC Name[2-(4-fluoroanilino)-2-oxoethyl] 4-chloro-3-(methylsulfamoyl)benzoate
SMILESCNS(=O)(=O)c1cc(C(=O)OCC(=O)Nc2ccc(F)cc2)ccc1Cl
InChIInChI=1S/C16H14ClFN2O5S/c1-19-26(23,24)14-8-10(2-7-13(14)17)16(22)25-9-15(21)20-12-5-3-11(18)4-6-12/h2-8,19H,9H2,1H3,(H,20,21)
InChIKeyVSMPGINTANPNJJ-UHFFFAOYSA-N
XLogP2.18
TPSA101.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.82
LogP ≤ 52.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(2-anilino-2-oxoethyl) 4-chloro-3-(methylsulfamoyl)benzoate
CID 7823722
[2-(3-fluoro-4-methylanilino)-2-oxoethyl] 4-chloro-3-(methylsulfamoyl)benzoate
CID 7823611
[2-(methylamino)-2-oxoethyl] 4-chloro-3-(methylsulfamoyl)benzoate
CID 7823641
2-(4-fluorophenoxy)ethyl 4-chloro-3-(methylsulfamoyl)benzoate
CID 9331974
2-chloroprop-2-enyl 4-chloro-3-(methylsulfamoyl)benzoate
CID 27027293
[2-(2-acetylanilino)-2-oxoethyl] 4-chloro-3-(methylsulfamoyl)benzoate
CID 30104288
[2-[(3-methyl-1,2-oxazol-5-yl)amino]-2-oxoethyl] 4-chloro-3-(methylsulfamoyl)benzoate
CID 16600981
phenacyl 4-chloro-3-(methylsulfamoyl)benzoate
CID 7823753
[2-(4-chloroanilino)-2-oxoethyl] 4-fluorobenzoate
CID 724983
[2-oxo-2-(2-phenylethylamino)ethyl] 4-chloro-3-[(4-fluorophenyl)sulfamoyl]benzoate
CID 2669000
[2-(3,4-dimethylanilino)-2-oxoethyl] 4-chloro-3-sulfamoylbenzoate
CID 2615177
[2-(4-chloroanilino)-2-oxoethyl] 4-chloro-3-[methoxy(methyl)sulfamoyl]benzoate
CID 27738423

Frequently Asked Questions

What is the IUPAC name of [2-(4-fluoroanilino)-2-oxoethyl] 4-chloro-3-(methylsulfamoyl)benzoate?
The IUPAC name of [2-(4-fluoroanilino)-2-oxoethyl] 4-chloro-3-(methylsulfamoyl)benzoate (CID 7823723) is [2-(4-fluoroanilino)-2-oxoethyl] 4-chloro-3-(methylsulfamoyl)benzoate.
What is the SMILES notation for [2-(4-fluoroanilino)-2-oxoethyl] 4-chloro-3-(methylsulfamoyl)benzoate?
The canonical SMILES for [2-(4-fluoroanilino)-2-oxoethyl] 4-chloro-3-(methylsulfamoyl)benzoate is CNS(=O)(=O)c1cc(C(=O)OCC(=O)Nc2ccc(F)cc2)ccc1Cl.
What is the InChIKey of [2-(4-fluoroanilino)-2-oxoethyl] 4-chloro-3-(methylsulfamoyl)benzoate?
The InChIKey is VSMPGINTANPNJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14ClFN2O5S/c1-19-26(23,24)14-8-10(2-7-13(14)17)16(22)25-9-15(21)20-12-5-3-11(18)4-6-12/h2-8,19H,9H2,1H3,(H,20,21).
What are the key properties of [2-(4-fluoroanilino)-2-oxoethyl] 4-chloro-3-(methylsulfamoyl)benzoate?
[2-(4-fluoroanilino)-2-oxoethyl] 4-chloro-3-(methylsulfamoyl)benzoate has a molecular weight of 400.82 g/mol, XLogP of 2.18, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-fluoroanilino)-2-oxoethyl] 4-chloro-3-(methylsulfamoyl)benzoate is sourced from PubChem (CID 7823723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).