[2-[4-(dimethylsulfamoyl)anilino]-2-oxoethyl] 2,6-difluorobenzoate

C17H16F2N2O5S — CID 2515162

IUPAC[2-[4-(dimethylsulfamoyl)anilino]-2-oxoethyl] 2,6-difluorobenzoate
SMILESCN(C)S(=O)(=O)c1ccc(NC(=O)COC(=O)c2c(F)cccc2F)cc1
InChIInChI=1S/C17H16F2N2O5S/c1-21(2)27(24,25)12-8-6-11(7-9-12)20-15(22)10-26-17(23)16-13(18)4-3-5-14(16)19/h3-9H,10H2,1-2H3,(H,20,22)
InChIKeyMVSXLRZDEBIMQI-UHFFFAOYSA-N
MW398.39 g/mol
LogP2.01
Rot. Bonds6

About [2-[4-(dimethylsulfamoyl)anilino]-2-oxoethyl] 2,6-difluorobenzoate

[2-[4-(dimethylsulfamoyl)anilino]-2-oxoethyl] 2,6-difluorobenzoate (PubChem CID 2515162) has the molecular formula C17H16F2N2O5S and a molecular weight of 398.39 g/mol. Its IUPAC name is [2-[4-(dimethylsulfamoyl)anilino]-2-oxoethyl] 2,6-difluorobenzoate.

Molecular Properties

Compound Name[2-[4-(dimethylsulfamoyl)anilino]-2-oxoethyl] 2,6-difluorobenzoate
PubChem CID2515162
Molecular FormulaC17H16F2N2O5S
Molecular Weight398.39 g/mol
Exact Mass398.07
IUPAC Name[2-[4-(dimethylsulfamoyl)anilino]-2-oxoethyl] 2,6-difluorobenzoate
SMILESCN(C)S(=O)(=O)c1ccc(NC(=O)COC(=O)c2c(F)cccc2F)cc1
InChIInChI=1S/C17H16F2N2O5S/c1-21(2)27(24,25)12-8-6-11(7-9-12)20-15(22)10-26-17(23)16-13(18)4-3-5-14(16)19/h3-9H,10H2,1-2H3,(H,20,22)
InChIKeyMVSXLRZDEBIMQI-UHFFFAOYSA-N
XLogP2.01
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.39
LogP ≤ 52.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[2-oxo-2-(4-sulfamoylanilino)ethyl] 2,6-difluorobenzoate
CID 2515189
[2-(4-tert-butylanilino)-2-oxoethyl] 2,6-difluorobenzoate
CID 7725764
[2-[4-(dimethylsulfamoyl)anilino]-2-oxoethyl] 4-methylsulfonylbenzoate
CID 16514566
[2-oxo-2-(4-phenylanilino)ethyl] 4-(dimethylsulfamoyl)benzoate
CID 2602433
N-[4-(dimethylsulfamoyl)phenyl]-2-methoxyacetamide
CID 9494871
[2-[4-(dimethylsulfamoyl)anilino]-2-oxoethyl] 2-methyl-3-nitrobenzoate
CID 2564235
[2-oxo-2-(4-pyrrolidin-1-ylsulfonylanilino)ethyl] 2-chloro-6-fluorobenzoate
CID 2501169
[2-(3-fluoroanilino)-2-oxoethyl] 2,6-difluorobenzoate
CID 2515125
[2-[4-[(2S)-butan-2-yl]anilino]-2-oxoethyl] 4-(dimethylsulfamoyl)benzoate
CID 2603643
[2-(3-fluoroanilino)-2-oxoethyl] 2-chloro-5-(dimethylsulfamoyl)benzoate
CID 2522745
[2-[3-(dimethylsulfamoyl)anilino]-2-oxoethyl] 2-chloro-4,5-difluorobenzoate
CID 16528295
[2-[4-(dimethylsulfamoyl)anilino]-2-oxoethyl] (2R)-2-phenylbutanoate
CID 7811085

Frequently Asked Questions

What is the IUPAC name of [2-[4-(dimethylsulfamoyl)anilino]-2-oxoethyl] 2,6-difluorobenzoate?
The IUPAC name of [2-[4-(dimethylsulfamoyl)anilino]-2-oxoethyl] 2,6-difluorobenzoate (CID 2515162) is [2-[4-(dimethylsulfamoyl)anilino]-2-oxoethyl] 2,6-difluorobenzoate.
What is the SMILES notation for [2-[4-(dimethylsulfamoyl)anilino]-2-oxoethyl] 2,6-difluorobenzoate?
The canonical SMILES for [2-[4-(dimethylsulfamoyl)anilino]-2-oxoethyl] 2,6-difluorobenzoate is CN(C)S(=O)(=O)c1ccc(NC(=O)COC(=O)c2c(F)cccc2F)cc1.
What is the InChIKey of [2-[4-(dimethylsulfamoyl)anilino]-2-oxoethyl] 2,6-difluorobenzoate?
The InChIKey is MVSXLRZDEBIMQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16F2N2O5S/c1-21(2)27(24,25)12-8-6-11(7-9-12)20-15(22)10-26-17(23)16-13(18)4-3-5-14(16)19/h3-9H,10H2,1-2H3,(H,20,22).
What are the key properties of [2-[4-(dimethylsulfamoyl)anilino]-2-oxoethyl] 2,6-difluorobenzoate?
[2-[4-(dimethylsulfamoyl)anilino]-2-oxoethyl] 2,6-difluorobenzoate has a molecular weight of 398.39 g/mol, XLogP of 2.01, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-(dimethylsulfamoyl)anilino]-2-oxoethyl] 2,6-difluorobenzoate is sourced from PubChem (CID 2515162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).