[2-oxo-2-(propan-2-ylcarbamoylamino)ethyl] 3-[prop-2-enyl-[3-(trifluoromethyl)phenyl]sulfamoyl]benzoate

C23H24F3N3O6S — CID 4267951

IUPAC[2-oxo-2-(propan-2-ylcarbamoylamino)ethyl] 3-[prop-2-enyl-[3-(trifluoromethyl)phenyl]sulfamoyl]benzoate
SMILESC=CCN(c1cccc(C(F)(F)F)c1)S(=O)(=O)c1cccc(C(=O)OCC(=O)NC(=O)NC(C)C)c1
InChIInChI=1S/C23H24F3N3O6S/c1-4-11-29(18-9-6-8-17(13-18)23(24,25)26)36(33,34)19-10-5-7-16(12-19)21(31)35-14-20(30)28-22(32)27-15(2)3/h4-10,12-13,15H,1,11,14H2,2-3H3,(H2,27,28,30,32)
InChIKeyLZDFHFKIYREIIA-UHFFFAOYSA-N
MW527.52 g/mol
LogP3.48
Rot. Bonds9

About [2-oxo-2-(propan-2-ylcarbamoylamino)ethyl] 3-[prop-2-enyl-[3-(trifluoromethyl)phenyl]sulfamoyl]benzoate

[2-oxo-2-(propan-2-ylcarbamoylamino)ethyl] 3-[prop-2-enyl-[3-(trifluoromethyl)phenyl]sulfamoyl]benzoate (PubChem CID 4267951) has the molecular formula C23H24F3N3O6S and a molecular weight of 527.52 g/mol. Its IUPAC name is [2-oxo-2-(propan-2-ylcarbamoylamino)ethyl] 3-[prop-2-enyl-[3-(trifluoromethyl)phenyl]sulfamoyl]benzoate.

Molecular Properties

Compound Name[2-oxo-2-(propan-2-ylcarbamoylamino)ethyl] 3-[prop-2-enyl-[3-(trifluoromethyl)phenyl]sulfamoyl]benzoate
PubChem CID4267951
Molecular FormulaC23H24F3N3O6S
Molecular Weight527.52 g/mol
Exact Mass527.13
IUPAC Name[2-oxo-2-(propan-2-ylcarbamoylamino)ethyl] 3-[prop-2-enyl-[3-(trifluoromethyl)phenyl]sulfamoyl]benzoate
SMILESC=CCN(c1cccc(C(F)(F)F)c1)S(=O)(=O)c1cccc(C(=O)OCC(=O)NC(=O)NC(C)C)c1
InChIInChI=1S/C23H24F3N3O6S/c1-4-11-29(18-9-6-8-17(13-18)23(24,25)26)36(33,34)19-10-5-7-16(12-19)21(31)35-14-20(30)28-22(32)27-15(2)3/h4-10,12-13,15H,1,11,14H2,2-3H3,(H2,27,28,30,32)
InChIKeyLZDFHFKIYREIIA-UHFFFAOYSA-N
XLogP3.48
TPSA121.88 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.52
LogP ≤ 53.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[(2S)-1-amino-1-oxopropan-2-yl] 3-[prop-2-enyl-[3-(trifluoromethyl)phenyl]sulfamoyl]benzoate
CID 2550254
[2-oxo-2-(propan-2-ylcarbamoylamino)ethyl] 3-(trifluoromethyl)benzoate
CID 2504258
cyanomethyl 3-[prop-2-enyl-[3-(trifluoromethyl)phenyl]sulfamoyl]benzoate
CID 3395491
[2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 3-[prop-2-enyl-[3-(trifluoromethyl)phenyl]sulfamoyl]benzoate
CID 4840267
[2-[[(2S)-butan-2-yl]amino]-2-oxoethyl] 3-[phenyl(prop-2-enyl)sulfamoyl]benzoate
CID 2595774
methyl 3-[methyl-[3-[prop-2-enyl-[3-(trifluoromethyl)phenyl]sulfamoyl]benzoyl]amino]propanoate
CID 55884354
[2-oxo-2-(propan-2-ylcarbamoylamino)ethyl] 3-(methylsulfamoyl)benzoate
CID 2417052
[(2R)-1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl] 3-[prop-2-enyl-[3-(trifluoromethyl)phenyl]sulfamoyl]benzoate
CID 2083158
N-[2-(cyclopropylamino)-2-oxoethyl]-3-[prop-2-enyl-[3-(trifluoromethyl)phenyl]sulfamoyl]benzamide
CID 46523547
[2-(ethylamino)-2-oxoethyl] 3-[(4-chlorophenyl)-prop-2-enylsulfamoyl]benzoate
CID 2609460
3-(2,6-dimethylmorpholine-4-carbonyl)-N-prop-2-enyl-N-[3-(trifluoromethyl)phenyl]benzenesulfonamide
CID 43002675
[2-[[(2R)-butan-2-yl]carbamoylamino]-2-oxoethyl] 3-(dimethylsulfamoyl)benzoate
CID 7960790

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(propan-2-ylcarbamoylamino)ethyl] 3-[prop-2-enyl-[3-(trifluoromethyl)phenyl]sulfamoyl]benzoate?
The IUPAC name of [2-oxo-2-(propan-2-ylcarbamoylamino)ethyl] 3-[prop-2-enyl-[3-(trifluoromethyl)phenyl]sulfamoyl]benzoate (CID 4267951) is [2-oxo-2-(propan-2-ylcarbamoylamino)ethyl] 3-[prop-2-enyl-[3-(trifluoromethyl)phenyl]sulfamoyl]benzoate.
What is the SMILES notation for [2-oxo-2-(propan-2-ylcarbamoylamino)ethyl] 3-[prop-2-enyl-[3-(trifluoromethyl)phenyl]sulfamoyl]benzoate?
The canonical SMILES for [2-oxo-2-(propan-2-ylcarbamoylamino)ethyl] 3-[prop-2-enyl-[3-(trifluoromethyl)phenyl]sulfamoyl]benzoate is C=CCN(c1cccc(C(F)(F)F)c1)S(=O)(=O)c1cccc(C(=O)OCC(=O)NC(=O)NC(C)C)c1.
What is the InChIKey of [2-oxo-2-(propan-2-ylcarbamoylamino)ethyl] 3-[prop-2-enyl-[3-(trifluoromethyl)phenyl]sulfamoyl]benzoate?
The InChIKey is LZDFHFKIYREIIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24F3N3O6S/c1-4-11-29(18-9-6-8-17(13-18)23(24,25)26)36(33,34)19-10-5-7-16(12-19)21(31)35-14-20(30)28-22(32)27-15(2)3/h4-10,12-13,15H,1,11,14H2,2-3H3,(H2,27,28,30,32).
What are the key properties of [2-oxo-2-(propan-2-ylcarbamoylamino)ethyl] 3-[prop-2-enyl-[3-(trifluoromethyl)phenyl]sulfamoyl]benzoate?
[2-oxo-2-(propan-2-ylcarbamoylamino)ethyl] 3-[prop-2-enyl-[3-(trifluoromethyl)phenyl]sulfamoyl]benzoate has a molecular weight of 527.52 g/mol, XLogP of 3.48, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(propan-2-ylcarbamoylamino)ethyl] 3-[prop-2-enyl-[3-(trifluoromethyl)phenyl]sulfamoyl]benzoate is sourced from PubChem (CID 4267951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).