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

C20H19F3N2O5S — CID 2434868

IUPAC[2-(methylamino)-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)c1
InChIInChI=1S/C20H19F3N2O5S/c1-3-10-25(16-8-5-7-15(12-16)20(21,22)23)31(28,29)17-9-4-6-14(11-17)19(27)30-13-18(26)24-2/h3-9,11-12H,1,10,13H2,2H3,(H,24,26)
InChIKeyNUWJBVCZWHUTTO-UHFFFAOYSA-N
MW456.44 g/mol
LogP2.99
Rot. Bonds8

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

[2-(methylamino)-2-oxoethyl] 3-[prop-2-enyl-[3-(trifluoromethyl)phenyl]sulfamoyl]benzoate (PubChem CID 2434868) has the molecular formula C20H19F3N2O5S and a molecular weight of 456.44 g/mol. Its IUPAC name is [2-(methylamino)-2-oxoethyl] 3-[prop-2-enyl-[3-(trifluoromethyl)phenyl]sulfamoyl]benzoate.

Molecular Properties

Compound Name[2-(methylamino)-2-oxoethyl] 3-[prop-2-enyl-[3-(trifluoromethyl)phenyl]sulfamoyl]benzoate
PubChem CID2434868
Molecular FormulaC20H19F3N2O5S
Molecular Weight456.44 g/mol
Exact Mass456.10
IUPAC Name[2-(methylamino)-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)c1
InChIInChI=1S/C20H19F3N2O5S/c1-3-10-25(16-8-5-7-15(12-16)20(21,22)23)31(28,29)17-9-4-6-14(11-17)19(27)30-13-18(26)24-2/h3-9,11-12H,1,10,13H2,2H3,(H,24,26)
InChIKeyNUWJBVCZWHUTTO-UHFFFAOYSA-N
XLogP2.99
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.44
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[2-(Cyclopropylamino)-2-oxoethyl] 2-chloro-5-[(4-fluorophenyl)-methylsulfamoyl]benzoate
CID 2097465
[2-[(4-Fluorophenyl)methylamino]-2-oxoethyl] 4-fluoro-3-morpholin-4-ylsulfonylbenzoate
CID 2346486
[2-(Benzylamino)-2-oxoethyl] 4-fluoro-3-morpholin-4-ylsulfonylbenzoate
CID 2363961
Ethyl 4-({N-[(4-methylphenyl)methyl]4-acetamidobenzenesulfonamido}methyl)benzoate
CID 4182816
3-[4-Methyl-3-(morpholine-4-sulfonyl)-benzoylamino]-benzoic acid
CID 1081904
Ethyl 3-({[4-(acetylamino)phenyl]sulfonyl}amino)benzoate
CID 1346476
[2-(Dimethylamino)-2-oxoethyl] 3-[(4-chlorophenyl)-prop-2-enylsulfamoyl]benzoate
CID 2083980
[2-(Tert-butylcarbamoylamino)-2-oxoethyl] 3-[(3,4-difluorophenyl)sulfonylamino]benzoate
CID 2085343
(2-Morpholin-4-yl-2-oxoethyl) 4-[methyl(phenyl)sulfamoyl]benzoate
CID 2092477
[2-Oxo-2-(4-sulfamoylanilino)ethyl] 4-(dimethylamino)benzoate
CID 2102825
[2-Oxo-2-(propylcarbamoylamino)ethyl] 3-[(3,4-difluorophenyl)sulfonylamino]benzoate
CID 2114994
[2-(Carbamoylamino)-2-oxoethyl] 3-[prop-2-enyl-[3-(trifluoromethyl)phenyl]sulfamoyl]benzoate
CID 2116226

Frequently Asked Questions

What is the IUPAC name of [2-(methylamino)-2-oxoethyl] 3-[prop-2-enyl-[3-(trifluoromethyl)phenyl]sulfamoyl]benzoate?
The IUPAC name of [2-(methylamino)-2-oxoethyl] 3-[prop-2-enyl-[3-(trifluoromethyl)phenyl]sulfamoyl]benzoate (CID 2434868) is [2-(methylamino)-2-oxoethyl] 3-[prop-2-enyl-[3-(trifluoromethyl)phenyl]sulfamoyl]benzoate.
What is the SMILES notation for [2-(methylamino)-2-oxoethyl] 3-[prop-2-enyl-[3-(trifluoromethyl)phenyl]sulfamoyl]benzoate?
The canonical SMILES for [2-(methylamino)-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)c1.
What is the InChIKey of [2-(methylamino)-2-oxoethyl] 3-[prop-2-enyl-[3-(trifluoromethyl)phenyl]sulfamoyl]benzoate?
The InChIKey is NUWJBVCZWHUTTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19F3N2O5S/c1-3-10-25(16-8-5-7-15(12-16)20(21,22)23)31(28,29)17-9-4-6-14(11-17)19(27)30-13-18(26)24-2/h3-9,11-12H,1,10,13H2,2H3,(H,24,26).
What are the key properties of [2-(methylamino)-2-oxoethyl] 3-[prop-2-enyl-[3-(trifluoromethyl)phenyl]sulfamoyl]benzoate?
[2-(methylamino)-2-oxoethyl] 3-[prop-2-enyl-[3-(trifluoromethyl)phenyl]sulfamoyl]benzoate has a molecular weight of 456.44 g/mol, XLogP of 2.99, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(methylamino)-2-oxoethyl] 3-[prop-2-enyl-[3-(trifluoromethyl)phenyl]sulfamoyl]benzoate is sourced from PubChem (CID 2434868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).