[2-(carbamoylamino)-2-oxoethyl] 3-[prop-2-enyl-[3-(trifluoromethyl)phenyl]sulfamoyl]benzoate

C20H18F3N3O6S — CID 2116226

IUPAC[2-(carbamoylamino)-2-oxoethyl] 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(N)=O)c1
InChIInChI=1S/C20H18F3N3O6S/c1-2-9-26(15-7-4-6-14(11-15)20(21,22)23)33(30,31)16-8-3-5-13(10-16)18(28)32-12-17(27)25-19(24)29/h2-8,10-11H,1,9,12H2,(H3,24,25,27,29)
InChIKeySUZNYLHBTIMFIY-UHFFFAOYSA-N
MW485.44 g/mol
LogP2.44
Rot. Bonds8

About [2-(carbamoylamino)-2-oxoethyl] 3-[prop-2-enyl-[3-(trifluoromethyl)phenyl]sulfamoyl]benzoate

[2-(carbamoylamino)-2-oxoethyl] 3-[prop-2-enyl-[3-(trifluoromethyl)phenyl]sulfamoyl]benzoate (PubChem CID 2116226) has the molecular formula C20H18F3N3O6S and a molecular weight of 485.44 g/mol. Its IUPAC name is [2-(carbamoylamino)-2-oxoethyl] 3-[prop-2-enyl-[3-(trifluoromethyl)phenyl]sulfamoyl]benzoate.

Molecular Properties

Compound Name[2-(carbamoylamino)-2-oxoethyl] 3-[prop-2-enyl-[3-(trifluoromethyl)phenyl]sulfamoyl]benzoate
PubChem CID2116226
Molecular FormulaC20H18F3N3O6S
Molecular Weight485.44 g/mol
Exact Mass485.09
IUPAC Name[2-(carbamoylamino)-2-oxoethyl] 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(N)=O)c1
InChIInChI=1S/C20H18F3N3O6S/c1-2-9-26(15-7-4-6-14(11-15)20(21,22)23)33(30,31)16-8-3-5-13(10-16)18(28)32-12-17(27)25-19(24)29/h2-8,10-11H,1,9,12H2,(H3,24,25,27,29)
InChIKeySUZNYLHBTIMFIY-UHFFFAOYSA-N
XLogP2.44
TPSA135.87 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.44
LogP ≤ 52.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-(carbamoylamino)-2-oxoethyl] 3-[prop-2-enyl-[3-(trifluoromethyl)phenyl]sulfamoyl]benzoate?
The IUPAC name of [2-(carbamoylamino)-2-oxoethyl] 3-[prop-2-enyl-[3-(trifluoromethyl)phenyl]sulfamoyl]benzoate (CID 2116226) is [2-(carbamoylamino)-2-oxoethyl] 3-[prop-2-enyl-[3-(trifluoromethyl)phenyl]sulfamoyl]benzoate.
What is the SMILES notation for [2-(carbamoylamino)-2-oxoethyl] 3-[prop-2-enyl-[3-(trifluoromethyl)phenyl]sulfamoyl]benzoate?
The canonical SMILES for [2-(carbamoylamino)-2-oxoethyl] 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(N)=O)c1.
What is the InChIKey of [2-(carbamoylamino)-2-oxoethyl] 3-[prop-2-enyl-[3-(trifluoromethyl)phenyl]sulfamoyl]benzoate?
The InChIKey is SUZNYLHBTIMFIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18F3N3O6S/c1-2-9-26(15-7-4-6-14(11-15)20(21,22)23)33(30,31)16-8-3-5-13(10-16)18(28)32-12-17(27)25-19(24)29/h2-8,10-11H,1,9,12H2,(H3,24,25,27,29).
What are the key properties of [2-(carbamoylamino)-2-oxoethyl] 3-[prop-2-enyl-[3-(trifluoromethyl)phenyl]sulfamoyl]benzoate?
[2-(carbamoylamino)-2-oxoethyl] 3-[prop-2-enyl-[3-(trifluoromethyl)phenyl]sulfamoyl]benzoate has a molecular weight of 485.44 g/mol, XLogP of 2.44, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(carbamoylamino)-2-oxoethyl] 3-[prop-2-enyl-[3-(trifluoromethyl)phenyl]sulfamoyl]benzoate is sourced from PubChem (CID 2116226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).