[2-(butylcarbamoylamino)-2-oxoethyl] 2-[[3-(trifluoromethyl)phenyl]sulfonylamino]acetate

C16H20F3N3O6S — CID 55420502

IUPAC[2-(butylcarbamoylamino)-2-oxoethyl] 2-[[3-(trifluoromethyl)phenyl]sulfonylamino]acetate
SMILESCCCCNC(=O)NC(=O)COC(=O)CNS(=O)(=O)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C16H20F3N3O6S/c1-2-3-7-20-15(25)22-13(23)10-28-14(24)9-21-29(26,27)12-6-4-5-11(8-12)16(17,18)19/h4-6,8,21H,2-3,7,9-10H2,1H3,(H2,20,22,23,25)
InChIKeyAHQKJALPFIPYFF-UHFFFAOYSA-N
MW439.41 g/mol
LogP1.15
Rot. Bonds9

About [2-(butylcarbamoylamino)-2-oxoethyl] 2-[[3-(trifluoromethyl)phenyl]sulfonylamino]acetate

[2-(butylcarbamoylamino)-2-oxoethyl] 2-[[3-(trifluoromethyl)phenyl]sulfonylamino]acetate (PubChem CID 55420502) has the molecular formula C16H20F3N3O6S and a molecular weight of 439.41 g/mol. Its IUPAC name is [2-(butylcarbamoylamino)-2-oxoethyl] 2-[[3-(trifluoromethyl)phenyl]sulfonylamino]acetate.

Molecular Properties

Compound Name[2-(butylcarbamoylamino)-2-oxoethyl] 2-[[3-(trifluoromethyl)phenyl]sulfonylamino]acetate
PubChem CID55420502
Molecular FormulaC16H20F3N3O6S
Molecular Weight439.41 g/mol
Exact Mass439.10
IUPAC Name[2-(butylcarbamoylamino)-2-oxoethyl] 2-[[3-(trifluoromethyl)phenyl]sulfonylamino]acetate
SMILESCCCCNC(=O)NC(=O)COC(=O)CNS(=O)(=O)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C16H20F3N3O6S/c1-2-3-7-20-15(25)22-13(23)10-28-14(24)9-21-29(26,27)12-6-4-5-11(8-12)16(17,18)19/h4-6,8,21H,2-3,7,9-10H2,1H3,(H2,20,22,23,25)
InChIKeyAHQKJALPFIPYFF-UHFFFAOYSA-N
XLogP1.15
TPSA130.67 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.41
LogP ≤ 51.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[2-(ethylamino)ethyl]-2-[[3-(trifluoromethyl)phenyl]sulfonylamino]acetamide
CID 119509116
2-(4-methylphenoxy)ethyl 2-[[3-(trifluoromethyl)phenyl]sulfonylamino]acetate
CID 7982933
[2-(butylamino)-2-oxoethyl] 2-[(4-fluorophenyl)sulfonylamino]acetate
CID 7954138
N-(2-ethylsulfonylethyl)-2-[[3-(trifluoromethyl)phenyl]sulfonylamino]acetamide
CID 56550783
4-[[2-[[3-(trifluoromethyl)phenyl]sulfonylamino]acetyl]amino]butanoic acid
CID 119170505
N-[3-(4-methoxyphenyl)propyl]-2-[[3-(trifluoromethyl)phenyl]sulfonylamino]acetamide
CID 56548668
N-octyl-3-(trifluoromethyl)benzenesulfonamide
CID 67803477
N-methyl-2-[[3-(trifluoromethyl)phenyl]sulfonylamino]acetamide
CID 9302241
N-dodecyl-3-(trifluoromethyl)benzenesulfonamide
CID 23358572
[2-(1-adamantyl)-2-oxoethyl] 2-[[3-(trifluoromethyl)phenyl]sulfonylamino]acetate
CID 30476272
[2-[2-cyanoethyl(methyl)amino]-2-oxoethyl] 2-[[3-(trifluoromethyl)phenyl]sulfonylamino]acetate
CID 55324335
N-[2-(3,4-diethoxyphenyl)ethyl]-2-[[3-(trifluoromethyl)phenyl]sulfonylamino]acetamide
CID 55337425

Frequently Asked Questions

What is the IUPAC name of [2-(butylcarbamoylamino)-2-oxoethyl] 2-[[3-(trifluoromethyl)phenyl]sulfonylamino]acetate?
The IUPAC name of [2-(butylcarbamoylamino)-2-oxoethyl] 2-[[3-(trifluoromethyl)phenyl]sulfonylamino]acetate (CID 55420502) is [2-(butylcarbamoylamino)-2-oxoethyl] 2-[[3-(trifluoromethyl)phenyl]sulfonylamino]acetate.
What is the SMILES notation for [2-(butylcarbamoylamino)-2-oxoethyl] 2-[[3-(trifluoromethyl)phenyl]sulfonylamino]acetate?
The canonical SMILES for [2-(butylcarbamoylamino)-2-oxoethyl] 2-[[3-(trifluoromethyl)phenyl]sulfonylamino]acetate is CCCCNC(=O)NC(=O)COC(=O)CNS(=O)(=O)c1cccc(C(F)(F)F)c1.
What is the InChIKey of [2-(butylcarbamoylamino)-2-oxoethyl] 2-[[3-(trifluoromethyl)phenyl]sulfonylamino]acetate?
The InChIKey is AHQKJALPFIPYFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20F3N3O6S/c1-2-3-7-20-15(25)22-13(23)10-28-14(24)9-21-29(26,27)12-6-4-5-11(8-12)16(17,18)19/h4-6,8,21H,2-3,7,9-10H2,1H3,(H2,20,22,23,25).
What are the key properties of [2-(butylcarbamoylamino)-2-oxoethyl] 2-[[3-(trifluoromethyl)phenyl]sulfonylamino]acetate?
[2-(butylcarbamoylamino)-2-oxoethyl] 2-[[3-(trifluoromethyl)phenyl]sulfonylamino]acetate has a molecular weight of 439.41 g/mol, XLogP of 1.15, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(butylcarbamoylamino)-2-oxoethyl] 2-[[3-(trifluoromethyl)phenyl]sulfonylamino]acetate is sourced from PubChem (CID 55420502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).