[2-(4-fluoroanilino)-2-oxoethyl] 3-(methanesulfonamido)benzoate

C16H15FN2O5S — CID 29312667

IUPAC[2-(4-fluoroanilino)-2-oxoethyl] 3-(methanesulfonamido)benzoate
SMILESCS(=O)(=O)Nc1cccc(C(=O)OCC(=O)Nc2ccc(F)cc2)c1
InChIInChI=1S/C16H15FN2O5S/c1-25(22,23)19-14-4-2-3-11(9-14)16(21)24-10-15(20)18-13-7-5-12(17)6-8-13/h2-9,19H,10H2,1H3,(H,18,20)
InChIKeyAFXIQLJYIOUDTH-UHFFFAOYSA-N
MW366.37 g/mol
LogP1.99
Rot. Bonds6

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

[2-(4-fluoroanilino)-2-oxoethyl] 3-(methanesulfonamido)benzoate (PubChem CID 29312667) has the molecular formula C16H15FN2O5S and a molecular weight of 366.37 g/mol. Its IUPAC name is [2-(4-fluoroanilino)-2-oxoethyl] 3-(methanesulfonamido)benzoate.

Molecular Properties

Compound Name[2-(4-fluoroanilino)-2-oxoethyl] 3-(methanesulfonamido)benzoate
PubChem CID29312667
Molecular FormulaC16H15FN2O5S
Molecular Weight366.37 g/mol
Exact Mass366.07
IUPAC Name[2-(4-fluoroanilino)-2-oxoethyl] 3-(methanesulfonamido)benzoate
SMILESCS(=O)(=O)Nc1cccc(C(=O)OCC(=O)Nc2ccc(F)cc2)c1
InChIInChI=1S/C16H15FN2O5S/c1-25(22,23)19-14-4-2-3-11(9-14)16(21)24-10-15(20)18-13-7-5-12(17)6-8-13/h2-9,19H,10H2,1H3,(H,18,20)
InChIKeyAFXIQLJYIOUDTH-UHFFFAOYSA-N
XLogP1.99
TPSA101.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.37
LogP ≤ 51.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-O-[2-(4-fluoroanilino)-2-oxoethyl] 1-O-methyl benzene-1,3-dicarboxylate
CID 46860643
[2-(4-acetamidoanilino)-2-oxoethyl] 3-acetamidobenzoate
CID 2582447
[2-[[(S)-(4-fluorophenyl)-thiophen-2-ylmethyl]amino]-2-oxoethyl] 3-(methanesulfonamido)benzoate
CID 25331178
[2-(3-fluoroanilino)-2-oxoethyl] 3-[(4-fluorophenyl)sulfamoyl]benzoate
CID 2584096
[2-[[3-cyano-1-[(4-fluorophenyl)methyl]-4,5-dimethylpyrrol-2-yl]amino]-2-oxoethyl] 3-(methanesulfonamido)benzoate
CID 16571164
[2-(4-chloroanilino)-2-oxoethyl] 3-(propylsulfonylamino)benzoate
CID 55552969
[2-[4-(6-methyl-1,3-benzothiazol-2-yl)anilino]-2-oxoethyl] 3-(methanesulfonamido)benzoate
CID 42971459
[2-(4-acetylanilino)-2-oxoethyl] 3-fluorobenzoate
CID 2427007
[2-(4-carbamoylanilino)-2-oxoethyl] 3-acetamidobenzoate
CID 2582351
[2-(3-acetamidoanilino)-2-oxoethyl] 3-fluorobenzoate
CID 8611978
[2-(4-fluoroanilino)-2-oxoethyl] 4-chloro-3-(methylsulfamoyl)benzoate
CID 7823723
[2-(4-fluoroanilino)-2-oxoethyl] 4-benzoylbenzoate
CID 2606526

Frequently Asked Questions

What is the IUPAC name of [2-(4-fluoroanilino)-2-oxoethyl] 3-(methanesulfonamido)benzoate?
The IUPAC name of [2-(4-fluoroanilino)-2-oxoethyl] 3-(methanesulfonamido)benzoate (CID 29312667) is [2-(4-fluoroanilino)-2-oxoethyl] 3-(methanesulfonamido)benzoate.
What is the SMILES notation for [2-(4-fluoroanilino)-2-oxoethyl] 3-(methanesulfonamido)benzoate?
The canonical SMILES for [2-(4-fluoroanilino)-2-oxoethyl] 3-(methanesulfonamido)benzoate is CS(=O)(=O)Nc1cccc(C(=O)OCC(=O)Nc2ccc(F)cc2)c1.
What is the InChIKey of [2-(4-fluoroanilino)-2-oxoethyl] 3-(methanesulfonamido)benzoate?
The InChIKey is AFXIQLJYIOUDTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15FN2O5S/c1-25(22,23)19-14-4-2-3-11(9-14)16(21)24-10-15(20)18-13-7-5-12(17)6-8-13/h2-9,19H,10H2,1H3,(H,18,20).
What are the key properties of [2-(4-fluoroanilino)-2-oxoethyl] 3-(methanesulfonamido)benzoate?
[2-(4-fluoroanilino)-2-oxoethyl] 3-(methanesulfonamido)benzoate has a molecular weight of 366.37 g/mol, XLogP of 1.99, 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] 3-(methanesulfonamido)benzoate is sourced from PubChem (CID 29312667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).