[2-[3-(dimethylsulfamoyl)anilino]-2-oxoethyl] 5-bromo-2-fluorobenzoate

C17H16BrFN2O5S — CID 26178371

IUPAC[2-[3-(dimethylsulfamoyl)anilino]-2-oxoethyl] 5-bromo-2-fluorobenzoate
SMILESCN(C)S(=O)(=O)c1cccc(NC(=O)COC(=O)c2cc(Br)ccc2F)c1
InChIInChI=1S/C17H16BrFN2O5S/c1-21(2)27(24,25)13-5-3-4-12(9-13)20-16(22)10-26-17(23)14-8-11(18)6-7-15(14)19/h3-9H,10H2,1-2H3,(H,20,22)
InChIKeyJEGKOUIDOMKJHN-UHFFFAOYSA-N
MW459.29 g/mol
LogP2.63
Rot. Bonds6

About [2-[3-(dimethylsulfamoyl)anilino]-2-oxoethyl] 5-bromo-2-fluorobenzoate

[2-[3-(dimethylsulfamoyl)anilino]-2-oxoethyl] 5-bromo-2-fluorobenzoate (PubChem CID 26178371) has the molecular formula C17H16BrFN2O5S and a molecular weight of 459.29 g/mol. Its IUPAC name is [2-[3-(dimethylsulfamoyl)anilino]-2-oxoethyl] 5-bromo-2-fluorobenzoate.

Molecular Properties

Compound Name[2-[3-(dimethylsulfamoyl)anilino]-2-oxoethyl] 5-bromo-2-fluorobenzoate
PubChem CID26178371
Molecular FormulaC17H16BrFN2O5S
Molecular Weight459.29 g/mol
Exact Mass457.99
IUPAC Name[2-[3-(dimethylsulfamoyl)anilino]-2-oxoethyl] 5-bromo-2-fluorobenzoate
SMILESCN(C)S(=O)(=O)c1cccc(NC(=O)COC(=O)c2cc(Br)ccc2F)c1
InChIInChI=1S/C17H16BrFN2O5S/c1-21(2)27(24,25)13-5-3-4-12(9-13)20-16(22)10-26-17(23)14-8-11(18)6-7-15(14)19/h3-9H,10H2,1-2H3,(H,20,22)
InChIKeyJEGKOUIDOMKJHN-UHFFFAOYSA-N
XLogP2.63
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.29
LogP ≤ 52.63
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-(dimethylsulfamoyl)anilino]-2-oxoethyl] 5-bromopyridine-3-carboxylate
CID 3502658
[2-oxo-2-(3-sulfamoylanilino)ethyl] 5-chloro-2-fluorobenzoate
CID 8620088
[2-(3-fluoroanilino)-2-oxoethyl] 2-chloro-5-(dimethylsulfamoyl)benzoate
CID 2522745
2-(4-bromo-2-fluoroanilino)-N-[3-(dimethylsulfamoyl)phenyl]acetamide
CID 42125792
[2-[3-(dimethylsulfamoyl)anilino]-2-oxoethyl] 3-hydroxybenzoate
CID 7790208
[2-[3-(dimethylsulfamoyl)anilino]-2-oxoethyl] 5-chloro-1-benzofuran-2-carboxylate
CID 27998324
[2-(naphthalen-2-ylamino)-2-oxoethyl] 5-bromo-2-fluorobenzoate
CID 8803664
[2-oxo-2-(2,4,6-trimethylanilino)ethyl] 5-(dimethylsulfamoyl)-2-fluorobenzoate
CID 7976449
[2-(3-methylanilino)-2-oxoethyl] 4-bromo-2-fluorobenzoate
CID 9387784
[2-[3-(dimethylsulfamoyl)anilino]-2-oxoethyl] 3,5-dimethyl-1,2-oxazole-4-carboxylate
CID 4840689
[2-[3-(dimethylsulfamoyl)anilino]-2-oxoethyl] 4-chloropyridine-2-carboxylate
CID 8906032

Frequently Asked Questions

What is the IUPAC name of [2-[3-(dimethylsulfamoyl)anilino]-2-oxoethyl] 5-bromo-2-fluorobenzoate?
The IUPAC name of [2-[3-(dimethylsulfamoyl)anilino]-2-oxoethyl] 5-bromo-2-fluorobenzoate (CID 26178371) is [2-[3-(dimethylsulfamoyl)anilino]-2-oxoethyl] 5-bromo-2-fluorobenzoate.
What is the SMILES notation for [2-[3-(dimethylsulfamoyl)anilino]-2-oxoethyl] 5-bromo-2-fluorobenzoate?
The canonical SMILES for [2-[3-(dimethylsulfamoyl)anilino]-2-oxoethyl] 5-bromo-2-fluorobenzoate is CN(C)S(=O)(=O)c1cccc(NC(=O)COC(=O)c2cc(Br)ccc2F)c1.
What is the InChIKey of [2-[3-(dimethylsulfamoyl)anilino]-2-oxoethyl] 5-bromo-2-fluorobenzoate?
The InChIKey is JEGKOUIDOMKJHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16BrFN2O5S/c1-21(2)27(24,25)13-5-3-4-12(9-13)20-16(22)10-26-17(23)14-8-11(18)6-7-15(14)19/h3-9H,10H2,1-2H3,(H,20,22).
What are the key properties of [2-[3-(dimethylsulfamoyl)anilino]-2-oxoethyl] 5-bromo-2-fluorobenzoate?
[2-[3-(dimethylsulfamoyl)anilino]-2-oxoethyl] 5-bromo-2-fluorobenzoate has a molecular weight of 459.29 g/mol, XLogP of 2.63, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[3-(dimethylsulfamoyl)anilino]-2-oxoethyl] 5-bromo-2-fluorobenzoate is sourced from PubChem (CID 26178371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).