[2-[2-cyanoethyl(methyl)amino]-2-oxoethyl] 2-[[3-(trifluoromethyl)phenyl]sulfonylamino]acetate

C15H16F3N3O5S — CID 55324335

IUPAC[2-[2-cyanoethyl(methyl)amino]-2-oxoethyl] 2-[[3-(trifluoromethyl)phenyl]sulfonylamino]acetate
SMILESCN(CCC#N)C(=O)COC(=O)CNS(=O)(=O)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C15H16F3N3O5S/c1-21(7-3-6-19)13(22)10-26-14(23)9-20-27(24,25)12-5-2-4-11(8-12)15(16,17)18/h2,4-5,8,20H,3,7,9-10H2,1H3
InChIKeyBDZFPEIXQBQNEI-UHFFFAOYSA-N
MW407.37 g/mol
LogP0.90
Rot. Bonds8

About [2-[2-cyanoethyl(methyl)amino]-2-oxoethyl] 2-[[3-(trifluoromethyl)phenyl]sulfonylamino]acetate

[2-[2-cyanoethyl(methyl)amino]-2-oxoethyl] 2-[[3-(trifluoromethyl)phenyl]sulfonylamino]acetate (PubChem CID 55324335) has the molecular formula C15H16F3N3O5S and a molecular weight of 407.37 g/mol. Its IUPAC name is [2-[2-cyanoethyl(methyl)amino]-2-oxoethyl] 2-[[3-(trifluoromethyl)phenyl]sulfonylamino]acetate.

Molecular Properties

Compound Name[2-[2-cyanoethyl(methyl)amino]-2-oxoethyl] 2-[[3-(trifluoromethyl)phenyl]sulfonylamino]acetate
PubChem CID55324335
Molecular FormulaC15H16F3N3O5S
Molecular Weight407.37 g/mol
Exact Mass407.08
IUPAC Name[2-[2-cyanoethyl(methyl)amino]-2-oxoethyl] 2-[[3-(trifluoromethyl)phenyl]sulfonylamino]acetate
SMILESCN(CCC#N)C(=O)COC(=O)CNS(=O)(=O)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C15H16F3N3O5S/c1-21(7-3-6-19)13(22)10-26-14(23)9-20-27(24,25)12-5-2-4-11(8-12)15(16,17)18/h2,4-5,8,20H,3,7,9-10H2,1H3
InChIKeyBDZFPEIXQBQNEI-UHFFFAOYSA-N
XLogP0.90
TPSA116.57 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.37
LogP ≤ 50.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

tert-butyl 2-[methyl-[2-[[3-(trifluoromethyl)phenyl]sulfonylamino]acetyl]amino]acetate
CID 56548130
N-(3-amino-4-methylpentyl)-N-methyl-2-[[3-(trifluoromethyl)phenyl]sulfonylamino]acetamide;hydrochloride
CID 119660989
N-(cyanomethyl)-3-(trifluoromethyl)benzenesulfonamide
CID 3780840
N-[(3-fluorophenyl)methyl]-N-methyl-2-[[3-(trifluoromethyl)phenyl]sulfonylamino]acetamide
CID 78781511
2-(4-methylphenoxy)ethyl 2-[[3-(trifluoromethyl)phenyl]sulfonylamino]acetate
CID 7982933
[2-(1-adamantyl)-2-oxoethyl] 2-[[3-(trifluoromethyl)phenyl]sulfonylamino]acetate
CID 30476272
[2-(butylcarbamoylamino)-2-oxoethyl] 2-[[3-(trifluoromethyl)phenyl]sulfonylamino]acetate
CID 55420502
[2-[2-cyanoethyl(methyl)amino]-2-oxoethyl] 4-(ethylsulfamoyl)benzoate
CID 7828073
methyl 3-[2-methylpropyl-[2-[[3-(trifluoromethyl)phenyl]sulfonylamino]acetyl]amino]propanoate
CID 56549141
[2-[bis(2-cyanoethyl)amino]-2-oxoethyl] 2-[(4-acetylphenyl)sulfonylamino]acetate
CID 55311606
N-methyl-2-[[3-(trifluoromethyl)phenyl]sulfonylamino]acetamide
CID 9302241
(3-carbamoylphenyl)methyl 2-[[3-(trifluoromethyl)phenyl]sulfonylamino]acetate
CID 55641591

Frequently Asked Questions

What is the IUPAC name of [2-[2-cyanoethyl(methyl)amino]-2-oxoethyl] 2-[[3-(trifluoromethyl)phenyl]sulfonylamino]acetate?
The IUPAC name of [2-[2-cyanoethyl(methyl)amino]-2-oxoethyl] 2-[[3-(trifluoromethyl)phenyl]sulfonylamino]acetate (CID 55324335) is [2-[2-cyanoethyl(methyl)amino]-2-oxoethyl] 2-[[3-(trifluoromethyl)phenyl]sulfonylamino]acetate.
What is the SMILES notation for [2-[2-cyanoethyl(methyl)amino]-2-oxoethyl] 2-[[3-(trifluoromethyl)phenyl]sulfonylamino]acetate?
The canonical SMILES for [2-[2-cyanoethyl(methyl)amino]-2-oxoethyl] 2-[[3-(trifluoromethyl)phenyl]sulfonylamino]acetate is CN(CCC#N)C(=O)COC(=O)CNS(=O)(=O)c1cccc(C(F)(F)F)c1.
What is the InChIKey of [2-[2-cyanoethyl(methyl)amino]-2-oxoethyl] 2-[[3-(trifluoromethyl)phenyl]sulfonylamino]acetate?
The InChIKey is BDZFPEIXQBQNEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16F3N3O5S/c1-21(7-3-6-19)13(22)10-26-14(23)9-20-27(24,25)12-5-2-4-11(8-12)15(16,17)18/h2,4-5,8,20H,3,7,9-10H2,1H3.
What are the key properties of [2-[2-cyanoethyl(methyl)amino]-2-oxoethyl] 2-[[3-(trifluoromethyl)phenyl]sulfonylamino]acetate?
[2-[2-cyanoethyl(methyl)amino]-2-oxoethyl] 2-[[3-(trifluoromethyl)phenyl]sulfonylamino]acetate has a molecular weight of 407.37 g/mol, XLogP of 0.90, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-cyanoethyl(methyl)amino]-2-oxoethyl] 2-[[3-(trifluoromethyl)phenyl]sulfonylamino]acetate is sourced from PubChem (CID 55324335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).