[2-(3,4-difluoroanilino)-2-oxoethyl] 4-(prop-2-enylsulfamoyl)benzoate

C18H16F2N2O5S — CID 7828428

IUPAC[2-(3,4-difluoroanilino)-2-oxoethyl] 4-(prop-2-enylsulfamoyl)benzoate
SMILESC=CCNS(=O)(=O)c1ccc(C(=O)OCC(=O)Nc2ccc(F)c(F)c2)cc1
InChIInChI=1S/C18H16F2N2O5S/c1-2-9-21-28(25,26)14-6-3-12(4-7-14)18(24)27-11-17(23)22-13-5-8-15(19)16(20)10-13/h2-8,10,21H,1,9,11H2,(H,22,23)
InChIKeyLNJJATUADUYGHX-UHFFFAOYSA-N
MW410.40 g/mol
LogP2.22
Rot. Bonds8

About [2-(3,4-difluoroanilino)-2-oxoethyl] 4-(prop-2-enylsulfamoyl)benzoate

[2-(3,4-difluoroanilino)-2-oxoethyl] 4-(prop-2-enylsulfamoyl)benzoate (PubChem CID 7828428) has the molecular formula C18H16F2N2O5S and a molecular weight of 410.40 g/mol. Its IUPAC name is [2-(3,4-difluoroanilino)-2-oxoethyl] 4-(prop-2-enylsulfamoyl)benzoate.

Molecular Properties

Compound Name[2-(3,4-difluoroanilino)-2-oxoethyl] 4-(prop-2-enylsulfamoyl)benzoate
PubChem CID7828428
Molecular FormulaC18H16F2N2O5S
Molecular Weight410.40 g/mol
Exact Mass410.07
IUPAC Name[2-(3,4-difluoroanilino)-2-oxoethyl] 4-(prop-2-enylsulfamoyl)benzoate
SMILESC=CCNS(=O)(=O)c1ccc(C(=O)OCC(=O)Nc2ccc(F)c(F)c2)cc1
InChIInChI=1S/C18H16F2N2O5S/c1-2-9-21-28(25,26)14-6-3-12(4-7-14)18(24)27-11-17(23)22-13-5-8-15(19)16(20)10-13/h2-8,10,21H,1,9,11H2,(H,22,23)
InChIKeyLNJJATUADUYGHX-UHFFFAOYSA-N
XLogP2.22
TPSA101.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.40
LogP ≤ 52.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

[2-(3,4-difluoroanilino)-2-oxoethyl] 4-(ethylsulfamoyl)benzoate
CID 7429496
[2-(3-fluoro-4-methylanilino)-2-oxoethyl] 3-(prop-2-enylsulfamoyl)benzoate
CID 7973703
[2-(4-fluorophenyl)-2-oxoethyl] 4-(prop-2-enylsulfamoyl)benzoate
CID 7828416
[2-(2,5-dimethylanilino)-2-oxoethyl] 4-(prop-2-enylsulfamoyl)benzoate
CID 7828442
[2-[(2-fluorophenyl)methylamino]-2-oxoethyl] 4-(prop-2-enylsulfamoyl)benzoate
CID 8568414
[2-(4-fluoroanilino)-2-oxoethyl] 4-(ethylsulfamoyl)benzoate
CID 7828175
[2-(3,4-difluoroanilino)-2-oxoethyl] 4-methylsulfanylbenzoate
CID 8507903
[2-(3,4-difluoroanilino)-2-oxoethyl] 4-benzoylbenzoate
CID 7203949
[2-(cyclopentylamino)-2-oxoethyl] 4-(prop-2-enylsulfamoyl)benzoate
CID 7828443
[2-oxo-2-[(1,3,5-trimethylpyrazol-4-yl)amino]ethyl] 4-(prop-2-enylsulfamoyl)benzoate
CID 8641654
methyl 3-oxo-3-[4-(prop-2-enylsulfamoyl)anilino]propanoate
CID 28637974
[2-(2-methyl-6-propan-2-ylanilino)-2-oxoethyl] 4-(prop-2-enylsulfamoyl)benzoate
CID 33276915

Frequently Asked Questions

What is the IUPAC name of [2-(3,4-difluoroanilino)-2-oxoethyl] 4-(prop-2-enylsulfamoyl)benzoate?
The IUPAC name of [2-(3,4-difluoroanilino)-2-oxoethyl] 4-(prop-2-enylsulfamoyl)benzoate (CID 7828428) is [2-(3,4-difluoroanilino)-2-oxoethyl] 4-(prop-2-enylsulfamoyl)benzoate.
What is the SMILES notation for [2-(3,4-difluoroanilino)-2-oxoethyl] 4-(prop-2-enylsulfamoyl)benzoate?
The canonical SMILES for [2-(3,4-difluoroanilino)-2-oxoethyl] 4-(prop-2-enylsulfamoyl)benzoate is C=CCNS(=O)(=O)c1ccc(C(=O)OCC(=O)Nc2ccc(F)c(F)c2)cc1.
What is the InChIKey of [2-(3,4-difluoroanilino)-2-oxoethyl] 4-(prop-2-enylsulfamoyl)benzoate?
The InChIKey is LNJJATUADUYGHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16F2N2O5S/c1-2-9-21-28(25,26)14-6-3-12(4-7-14)18(24)27-11-17(23)22-13-5-8-15(19)16(20)10-13/h2-8,10,21H,1,9,11H2,(H,22,23).
What are the key properties of [2-(3,4-difluoroanilino)-2-oxoethyl] 4-(prop-2-enylsulfamoyl)benzoate?
[2-(3,4-difluoroanilino)-2-oxoethyl] 4-(prop-2-enylsulfamoyl)benzoate has a molecular weight of 410.40 g/mol, XLogP of 2.22, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3,4-difluoroanilino)-2-oxoethyl] 4-(prop-2-enylsulfamoyl)benzoate is sourced from PubChem (CID 7828428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).