[2-(3-fluoroanilino)-2-oxoethyl] 3-[(4-fluorophenyl)sulfamoyl]benzoate

C21H16F2N2O5S — CID 2584096

IUPAC[2-(3-fluoroanilino)-2-oxoethyl] 3-[(4-fluorophenyl)sulfamoyl]benzoate
SMILESO=C(COC(=O)c1cccc(S(=O)(=O)Nc2ccc(F)cc2)c1)Nc1cccc(F)c1
InChIInChI=1S/C21H16F2N2O5S/c22-15-7-9-17(10-8-15)25-31(28,29)19-6-1-3-14(11-19)21(27)30-13-20(26)24-18-5-2-4-16(23)12-18/h1-12,25H,13H2,(H,24,26)
InChIKeyMBUPNVGKMDDPDD-UHFFFAOYSA-N
MW446.43 g/mol
LogP3.56
Rot. Bonds7

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

[2-(3-fluoroanilino)-2-oxoethyl] 3-[(4-fluorophenyl)sulfamoyl]benzoate (PubChem CID 2584096) has the molecular formula C21H16F2N2O5S and a molecular weight of 446.43 g/mol. Its IUPAC name is [2-(3-fluoroanilino)-2-oxoethyl] 3-[(4-fluorophenyl)sulfamoyl]benzoate.

Molecular Properties

Compound Name[2-(3-fluoroanilino)-2-oxoethyl] 3-[(4-fluorophenyl)sulfamoyl]benzoate
PubChem CID2584096
Molecular FormulaC21H16F2N2O5S
Molecular Weight446.43 g/mol
Exact Mass446.07
IUPAC Name[2-(3-fluoroanilino)-2-oxoethyl] 3-[(4-fluorophenyl)sulfamoyl]benzoate
SMILESO=C(COC(=O)c1cccc(S(=O)(=O)Nc2ccc(F)cc2)c1)Nc1cccc(F)c1
InChIInChI=1S/C21H16F2N2O5S/c22-15-7-9-17(10-8-15)25-31(28,29)19-6-1-3-14(11-19)21(27)30-13-20(26)24-18-5-2-4-16(23)12-18/h1-12,25H,13H2,(H,24,26)
InChIKeyMBUPNVGKMDDPDD-UHFFFAOYSA-N
XLogP3.56
TPSA101.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.43
LogP ≤ 53.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze [2-(3-fluoroanilino)-2-oxoethyl] 3-[(4-fluorophenyl)sulfamoyl]benzoate with MolForge

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Related Compounds

[2-oxo-2-(pentan-3-ylamino)ethyl] 3-[(4-fluorophenyl)sulfamoyl]benzoate
CID 2584155
[2-oxo-2-(3-phenylpropylamino)ethyl] 3-[(4-fluorophenyl)sulfamoyl]benzoate
CID 2623650
[2-[(4-chlorophenyl)methylamino]-2-oxoethyl] 3-[(4-fluorophenyl)sulfamoyl]benzoate
CID 2584207
[2-[(1-methoxy-4-methyl-1-oxopentan-2-yl)amino]-2-oxoethyl] 3-[(4-fluorophenyl)sulfamoyl]benzoate
CID 55398552
(2-oxo-2-piperidin-1-ylethyl) 3-[(4-fluorophenyl)sulfamoyl]benzoate
CID 2623659
[2-(4-fluoroanilino)-2-oxoethyl] 3-(methanesulfonamido)benzoate
CID 29312667
[2-oxo-2-(4-phenylbutan-2-ylamino)ethyl] 3-[(4-fluorophenyl)sulfamoyl]benzoate
CID 42967832
[2-[(3-methoxyphenyl)methylamino]-2-oxoethyl] 3-[(4-fluorophenyl)sulfamoyl]benzoate
CID 29183951
[2-[[cyclopropyl(phenyl)methyl]amino]-2-oxoethyl] 3-[(4-fluorophenyl)sulfamoyl]benzoate
CID 55524851
[2-(3-acetamidoanilino)-2-oxoethyl] 3-fluorobenzoate
CID 8611978
[2-oxo-2-(2-oxopyrrolidin-1-yl)ethyl] 3-[(4-fluorophenyl)sulfamoyl]benzoate
CID 2631595
[2-(N-ethylanilino)-2-oxoethyl] 3-[(4-fluorophenyl)sulfamoyl]benzoate
CID 2623656

Frequently Asked Questions

What is the IUPAC name of [2-(3-fluoroanilino)-2-oxoethyl] 3-[(4-fluorophenyl)sulfamoyl]benzoate?
The IUPAC name of [2-(3-fluoroanilino)-2-oxoethyl] 3-[(4-fluorophenyl)sulfamoyl]benzoate (CID 2584096) is [2-(3-fluoroanilino)-2-oxoethyl] 3-[(4-fluorophenyl)sulfamoyl]benzoate.
What is the SMILES notation for [2-(3-fluoroanilino)-2-oxoethyl] 3-[(4-fluorophenyl)sulfamoyl]benzoate?
The canonical SMILES for [2-(3-fluoroanilino)-2-oxoethyl] 3-[(4-fluorophenyl)sulfamoyl]benzoate is O=C(COC(=O)c1cccc(S(=O)(=O)Nc2ccc(F)cc2)c1)Nc1cccc(F)c1.
What is the InChIKey of [2-(3-fluoroanilino)-2-oxoethyl] 3-[(4-fluorophenyl)sulfamoyl]benzoate?
The InChIKey is MBUPNVGKMDDPDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16F2N2O5S/c22-15-7-9-17(10-8-15)25-31(28,29)19-6-1-3-14(11-19)21(27)30-13-20(26)24-18-5-2-4-16(23)12-18/h1-12,25H,13H2,(H,24,26).
What are the key properties of [2-(3-fluoroanilino)-2-oxoethyl] 3-[(4-fluorophenyl)sulfamoyl]benzoate?
[2-(3-fluoroanilino)-2-oxoethyl] 3-[(4-fluorophenyl)sulfamoyl]benzoate has a molecular weight of 446.43 g/mol, XLogP of 3.56, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-fluoroanilino)-2-oxoethyl] 3-[(4-fluorophenyl)sulfamoyl]benzoate is sourced from PubChem (CID 2584096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).