[2-(2-fluoroanilino)-2-oxoethyl] 3-(tert-butylsulfamoyl)benzoate

C19H21FN2O5S — CID 7975498

IUPAC[2-(2-fluoroanilino)-2-oxoethyl] 3-(tert-butylsulfamoyl)benzoate
SMILESCC(C)(C)NS(=O)(=O)c1cccc(C(=O)OCC(=O)Nc2ccccc2F)c1
InChIInChI=1S/C19H21FN2O5S/c1-19(2,3)22-28(25,26)14-8-6-7-13(11-14)18(24)27-12-17(23)21-16-10-5-4-9-15(16)20/h4-11,22H,12H2,1-3H3,(H,21,23)
InChIKeyFMNBJXPAKTXDDZ-UHFFFAOYSA-N
MW408.45 g/mol
LogP2.70
Rot. Bonds6

About [2-(2-fluoroanilino)-2-oxoethyl] 3-(tert-butylsulfamoyl)benzoate

[2-(2-fluoroanilino)-2-oxoethyl] 3-(tert-butylsulfamoyl)benzoate (PubChem CID 7975498) has the molecular formula C19H21FN2O5S and a molecular weight of 408.45 g/mol. Its IUPAC name is [2-(2-fluoroanilino)-2-oxoethyl] 3-(tert-butylsulfamoyl)benzoate.

Molecular Properties

Compound Name[2-(2-fluoroanilino)-2-oxoethyl] 3-(tert-butylsulfamoyl)benzoate
PubChem CID7975498
Molecular FormulaC19H21FN2O5S
Molecular Weight408.45 g/mol
Exact Mass408.12
IUPAC Name[2-(2-fluoroanilino)-2-oxoethyl] 3-(tert-butylsulfamoyl)benzoate
SMILESCC(C)(C)NS(=O)(=O)c1cccc(C(=O)OCC(=O)Nc2ccccc2F)c1
InChIInChI=1S/C19H21FN2O5S/c1-19(2,3)22-28(25,26)14-8-6-7-13(11-14)18(24)27-12-17(23)21-16-10-5-4-9-15(16)20/h4-11,22H,12H2,1-3H3,(H,21,23)
InChIKeyFMNBJXPAKTXDDZ-UHFFFAOYSA-N
XLogP2.70
TPSA101.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.45
LogP ≤ 52.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

[2-(2-fluoroanilino)-2-oxoethyl] 3-pyrrolidin-1-ylsulfonylbenzoate
CID 2509305
[2-(2,6-difluoroanilino)-2-oxoethyl] 3-(methylsulfamoyl)benzoate
CID 2607644
[2-(2-bromoanilino)-2-oxoethyl] 3-(methylsulfamoyl)benzoate
CID 2607745
[2-(2,4-difluoroanilino)-2-oxoethyl] 3-methylsulfonylbenzoate
CID 2528831
[2-(2-acetylanilino)-2-oxoethyl] 3-(methylsulfamoyl)benzoate
CID 2605794
[2-(2-methylanilino)-2-oxoethyl] 3-methylsulfonylbenzoate
CID 2528821
[2-(2-methylanilino)-2-oxoethyl] 3-(propylsulfamoyl)benzoate
CID 7537038
[2-(2-nitroanilino)-2-oxoethyl] 3-(methylsulfamoyl)benzoate
CID 4848891
[2-(5-tert-butyl-2-methoxyanilino)-2-oxoethyl] 3-(methylsulfamoyl)benzoate
CID 2121145
[2-(3-chloro-2-methylanilino)-2-oxoethyl] 3-(benzylsulfamoyl)benzoate
CID 29141441
[2-(2-ethoxyanilino)-2-oxoethyl] 3-(propylsulfamoyl)benzoate
CID 7537050
[2-[4-chloro-2-(trifluoromethyl)anilino]-2-oxoethyl] 3-(ethylsulfamoyl)benzoate
CID 42983764

Frequently Asked Questions

What is the IUPAC name of [2-(2-fluoroanilino)-2-oxoethyl] 3-(tert-butylsulfamoyl)benzoate?
The IUPAC name of [2-(2-fluoroanilino)-2-oxoethyl] 3-(tert-butylsulfamoyl)benzoate (CID 7975498) is [2-(2-fluoroanilino)-2-oxoethyl] 3-(tert-butylsulfamoyl)benzoate.
What is the SMILES notation for [2-(2-fluoroanilino)-2-oxoethyl] 3-(tert-butylsulfamoyl)benzoate?
The canonical SMILES for [2-(2-fluoroanilino)-2-oxoethyl] 3-(tert-butylsulfamoyl)benzoate is CC(C)(C)NS(=O)(=O)c1cccc(C(=O)OCC(=O)Nc2ccccc2F)c1.
What is the InChIKey of [2-(2-fluoroanilino)-2-oxoethyl] 3-(tert-butylsulfamoyl)benzoate?
The InChIKey is FMNBJXPAKTXDDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21FN2O5S/c1-19(2,3)22-28(25,26)14-8-6-7-13(11-14)18(24)27-12-17(23)21-16-10-5-4-9-15(16)20/h4-11,22H,12H2,1-3H3,(H,21,23).
What are the key properties of [2-(2-fluoroanilino)-2-oxoethyl] 3-(tert-butylsulfamoyl)benzoate?
[2-(2-fluoroanilino)-2-oxoethyl] 3-(tert-butylsulfamoyl)benzoate has a molecular weight of 408.45 g/mol, XLogP of 2.70, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-fluoroanilino)-2-oxoethyl] 3-(tert-butylsulfamoyl)benzoate is sourced from PubChem (CID 7975498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).