[2-[3,5-bis(trifluoromethyl)anilino]-2-oxoethyl] 3-(dimethylsulfamoyl)benzoate

C19H16F6N2O5S — CID 2337896

IUPAC[2-[3,5-bis(trifluoromethyl)anilino]-2-oxoethyl] 3-(dimethylsulfamoyl)benzoate
SMILESCN(C)S(=O)(=O)c1cccc(C(=O)OCC(=O)Nc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c1
InChIInChI=1S/C19H16F6N2O5S/c1-27(2)33(30,31)15-5-3-4-11(6-15)17(29)32-10-16(28)26-14-8-12(18(20,21)22)7-13(9-14)19(23,24)25/h3-9H,10H2,1-2H3,(H,26,28)
InChIKeyYKFBOIGYRXNXEX-UHFFFAOYSA-N
MW498.40 g/mol
LogP3.77
Rot. Bonds6

About [2-[3,5-bis(trifluoromethyl)anilino]-2-oxoethyl] 3-(dimethylsulfamoyl)benzoate

[2-[3,5-bis(trifluoromethyl)anilino]-2-oxoethyl] 3-(dimethylsulfamoyl)benzoate (PubChem CID 2337896) has the molecular formula C19H16F6N2O5S and a molecular weight of 498.40 g/mol. Its IUPAC name is [2-[3,5-bis(trifluoromethyl)anilino]-2-oxoethyl] 3-(dimethylsulfamoyl)benzoate.

Molecular Properties

Compound Name[2-[3,5-bis(trifluoromethyl)anilino]-2-oxoethyl] 3-(dimethylsulfamoyl)benzoate
PubChem CID2337896
Molecular FormulaC19H16F6N2O5S
Molecular Weight498.40 g/mol
Exact Mass498.07
IUPAC Name[2-[3,5-bis(trifluoromethyl)anilino]-2-oxoethyl] 3-(dimethylsulfamoyl)benzoate
SMILESCN(C)S(=O)(=O)c1cccc(C(=O)OCC(=O)Nc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c1
InChIInChI=1S/C19H16F6N2O5S/c1-27(2)33(30,31)15-5-3-4-11(6-15)17(29)32-10-16(28)26-14-8-12(18(20,21)22)7-13(9-14)19(23,24)25/h3-9H,10H2,1-2H3,(H,26,28)
InChIKeyYKFBOIGYRXNXEX-UHFFFAOYSA-N
XLogP3.77
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.40
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[2-[4-(methylcarbamoyl)anilino]-2-oxoethyl] 3-(dimethylsulfamoyl)benzoate
CID 9017786
[2-[3-(dimethylsulfamoyl)anilino]-2-oxoethyl] 3-hydroxybenzoate
CID 7790208
[2-(3-cyanoanilino)-2-oxoethyl] 3-(dimethylsulfamoyl)benzoate
CID 7666980
N-[3,5-bis(trifluoromethyl)phenyl]-2-[4-(dimethylsulfamoyl)phenoxy]acetamide
CID 28554728
[2-(5-fluoro-2-methylanilino)-2-oxoethyl] 3-(dimethylsulfamoyl)benzoate
CID 18076307
[2-(4-acetylanilino)-2-oxoethyl] 3-(trifluoromethyl)benzoate
CID 2504453
[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl] 3-(azepan-1-ylsulfonyl)benzoate
CID 29141768
[2-[[(2R)-butan-2-yl]amino]-2-oxoethyl] 3-(dimethylsulfamoyl)benzoate
CID 7960640
[2-[4-(dimethylcarbamoyl)anilino]-2-oxoethyl] 3,5-bis(trifluoromethyl)benzoate
CID 29406989
[2-(benzhydrylamino)-2-oxoethyl] 3-(dimethylsulfamoyl)benzoate
CID 23965276
[2-[3,5-bis(trifluoromethyl)anilino]-2-oxoethyl] pyridine-4-carboxylate
CID 7889737
[2-oxo-2-(3,4,5-trimethoxyanilino)ethyl] 3,5-bis(trifluoromethyl)benzoate
CID 16525997

Frequently Asked Questions

What is the IUPAC name of [2-[3,5-bis(trifluoromethyl)anilino]-2-oxoethyl] 3-(dimethylsulfamoyl)benzoate?
The IUPAC name of [2-[3,5-bis(trifluoromethyl)anilino]-2-oxoethyl] 3-(dimethylsulfamoyl)benzoate (CID 2337896) is [2-[3,5-bis(trifluoromethyl)anilino]-2-oxoethyl] 3-(dimethylsulfamoyl)benzoate.
What is the SMILES notation for [2-[3,5-bis(trifluoromethyl)anilino]-2-oxoethyl] 3-(dimethylsulfamoyl)benzoate?
The canonical SMILES for [2-[3,5-bis(trifluoromethyl)anilino]-2-oxoethyl] 3-(dimethylsulfamoyl)benzoate is CN(C)S(=O)(=O)c1cccc(C(=O)OCC(=O)Nc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c1.
What is the InChIKey of [2-[3,5-bis(trifluoromethyl)anilino]-2-oxoethyl] 3-(dimethylsulfamoyl)benzoate?
The InChIKey is YKFBOIGYRXNXEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16F6N2O5S/c1-27(2)33(30,31)15-5-3-4-11(6-15)17(29)32-10-16(28)26-14-8-12(18(20,21)22)7-13(9-14)19(23,24)25/h3-9H,10H2,1-2H3,(H,26,28).
What are the key properties of [2-[3,5-bis(trifluoromethyl)anilino]-2-oxoethyl] 3-(dimethylsulfamoyl)benzoate?
[2-[3,5-bis(trifluoromethyl)anilino]-2-oxoethyl] 3-(dimethylsulfamoyl)benzoate has a molecular weight of 498.40 g/mol, XLogP of 3.77, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[3,5-bis(trifluoromethyl)anilino]-2-oxoethyl] 3-(dimethylsulfamoyl)benzoate is sourced from PubChem (CID 2337896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).