[2-(3-fluoroanilino)-2-oxoethyl] 2-chloro-5-(dimethylsulfamoyl)benzoate

C17H16ClFN2O5S — CID 2522745

IUPAC[2-(3-fluoroanilino)-2-oxoethyl] 2-chloro-5-(dimethylsulfamoyl)benzoate
SMILESCN(C)S(=O)(=O)c1ccc(Cl)c(C(=O)OCC(=O)Nc2cccc(F)c2)c1
InChIInChI=1S/C17H16ClFN2O5S/c1-21(2)27(24,25)13-6-7-15(18)14(9-13)17(23)26-10-16(22)20-12-5-3-4-11(19)8-12/h3-9H,10H2,1-2H3,(H,20,22)
InChIKeyUZWXBURMQGRMSG-UHFFFAOYSA-N
MW414.84 g/mol
LogP2.52
Rot. Bonds6

About [2-(3-fluoroanilino)-2-oxoethyl] 2-chloro-5-(dimethylsulfamoyl)benzoate

[2-(3-fluoroanilino)-2-oxoethyl] 2-chloro-5-(dimethylsulfamoyl)benzoate (PubChem CID 2522745) has the molecular formula C17H16ClFN2O5S and a molecular weight of 414.84 g/mol. Its IUPAC name is [2-(3-fluoroanilino)-2-oxoethyl] 2-chloro-5-(dimethylsulfamoyl)benzoate.

Molecular Properties

Compound Name[2-(3-fluoroanilino)-2-oxoethyl] 2-chloro-5-(dimethylsulfamoyl)benzoate
PubChem CID2522745
Molecular FormulaC17H16ClFN2O5S
Molecular Weight414.84 g/mol
Exact Mass414.05
IUPAC Name[2-(3-fluoroanilino)-2-oxoethyl] 2-chloro-5-(dimethylsulfamoyl)benzoate
SMILESCN(C)S(=O)(=O)c1ccc(Cl)c(C(=O)OCC(=O)Nc2cccc(F)c2)c1
InChIInChI=1S/C17H16ClFN2O5S/c1-21(2)27(24,25)13-6-7-15(18)14(9-13)17(23)26-10-16(22)20-12-5-3-4-11(19)8-12/h3-9H,10H2,1-2H3,(H,20,22)
InChIKeyUZWXBURMQGRMSG-UHFFFAOYSA-N
XLogP2.52
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.84
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[2-[3-(dimethylsulfamoyl)anilino]-2-oxoethyl] 2-chloro-4,5-difluorobenzoate
CID 16528295
[2-(3,4-dimethylanilino)-2-oxoethyl] 2-chloro-5-(dimethylsulfamoyl)benzoate
CID 2523899
[2-(4-fluoroanilino)-2-oxoethyl] 2-chloro-5-[(4-fluorophenyl)-methylsulfamoyl]benzoate
CID 29142275
[2-(4-fluoroanilino)-2-oxoethyl] 2-chloro-5-(diethylsulfamoyl)benzoate
CID 2510257
[2-(2,4-dichloroanilino)-2-oxoethyl] 2-chloro-5-(dimethylsulfamoyl)benzoate
CID 2524372
[2-(3-fluoroanilino)-2-oxoethyl] 2-fluoro-5-(methylsulfamoyl)benzoate
CID 18085307
[2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl] 2-chloro-5-(dimethylsulfamoyl)benzoate
CID 2648905
[2-[3-(dimethylsulfamoyl)anilino]-2-oxoethyl] 5-bromo-2-fluorobenzoate
CID 26178371
[2-(4-fluorophenyl)-2-oxoethyl] 2-chloro-5-(dimethylsulfamoyl)benzoate
CID 2654385
[2-(2-ethoxyanilino)-2-oxoethyl] 2-chloro-5-(dimethylsulfamoyl)benzoate
CID 2523972
[2-oxo-2-(3-sulfamoylanilino)ethyl] 2-chloro-5-methylsulfonylbenzoate
CID 55311692
[2-(3-ethylanilino)-2-oxoethyl] 2-chloro-5-sulfamoylbenzoate
CID 7993763

Frequently Asked Questions

What is the IUPAC name of [2-(3-fluoroanilino)-2-oxoethyl] 2-chloro-5-(dimethylsulfamoyl)benzoate?
The IUPAC name of [2-(3-fluoroanilino)-2-oxoethyl] 2-chloro-5-(dimethylsulfamoyl)benzoate (CID 2522745) is [2-(3-fluoroanilino)-2-oxoethyl] 2-chloro-5-(dimethylsulfamoyl)benzoate.
What is the SMILES notation for [2-(3-fluoroanilino)-2-oxoethyl] 2-chloro-5-(dimethylsulfamoyl)benzoate?
The canonical SMILES for [2-(3-fluoroanilino)-2-oxoethyl] 2-chloro-5-(dimethylsulfamoyl)benzoate is CN(C)S(=O)(=O)c1ccc(Cl)c(C(=O)OCC(=O)Nc2cccc(F)c2)c1.
What is the InChIKey of [2-(3-fluoroanilino)-2-oxoethyl] 2-chloro-5-(dimethylsulfamoyl)benzoate?
The InChIKey is UZWXBURMQGRMSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16ClFN2O5S/c1-21(2)27(24,25)13-6-7-15(18)14(9-13)17(23)26-10-16(22)20-12-5-3-4-11(19)8-12/h3-9H,10H2,1-2H3,(H,20,22).
What are the key properties of [2-(3-fluoroanilino)-2-oxoethyl] 2-chloro-5-(dimethylsulfamoyl)benzoate?
[2-(3-fluoroanilino)-2-oxoethyl] 2-chloro-5-(dimethylsulfamoyl)benzoate has a molecular weight of 414.84 g/mol, XLogP of 2.52, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-fluoroanilino)-2-oxoethyl] 2-chloro-5-(dimethylsulfamoyl)benzoate is sourced from PubChem (CID 2522745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).