[2-oxo-2-(2-propan-2-ylanilino)ethyl] 3-(prop-2-enylsulfamoyl)benzoate

C21H24N2O5S — CID 7973955

IUPAC[2-oxo-2-(2-propan-2-ylanilino)ethyl] 3-(prop-2-enylsulfamoyl)benzoate
SMILESC=CCNS(=O)(=O)c1cccc(C(=O)OCC(=O)Nc2ccccc2C(C)C)c1
InChIInChI=1S/C21H24N2O5S/c1-4-12-22-29(26,27)17-9-7-8-16(13-17)21(25)28-14-20(24)23-19-11-6-5-10-18(19)15(2)3/h4-11,13,15,22H,1,12,14H2,2-3H3,(H,23,24)
InChIKeyLACQFDHVNPUANL-UHFFFAOYSA-N
MW416.50 g/mol
LogP3.07
Rot. Bonds9

About [2-oxo-2-(2-propan-2-ylanilino)ethyl] 3-(prop-2-enylsulfamoyl)benzoate

[2-oxo-2-(2-propan-2-ylanilino)ethyl] 3-(prop-2-enylsulfamoyl)benzoate (PubChem CID 7973955) has the molecular formula C21H24N2O5S and a molecular weight of 416.50 g/mol. Its IUPAC name is [2-oxo-2-(2-propan-2-ylanilino)ethyl] 3-(prop-2-enylsulfamoyl)benzoate.

Molecular Properties

Compound Name[2-oxo-2-(2-propan-2-ylanilino)ethyl] 3-(prop-2-enylsulfamoyl)benzoate
PubChem CID7973955
Molecular FormulaC21H24N2O5S
Molecular Weight416.50 g/mol
Exact Mass416.14
IUPAC Name[2-oxo-2-(2-propan-2-ylanilino)ethyl] 3-(prop-2-enylsulfamoyl)benzoate
SMILESC=CCNS(=O)(=O)c1cccc(C(=O)OCC(=O)Nc2ccccc2C(C)C)c1
InChIInChI=1S/C21H24N2O5S/c1-4-12-22-29(26,27)17-9-7-8-16(13-17)21(25)28-14-20(24)23-19-11-6-5-10-18(19)15(2)3/h4-11,13,15,22H,1,12,14H2,2-3H3,(H,23,24)
InChIKeyLACQFDHVNPUANL-UHFFFAOYSA-N
XLogP3.07
TPSA101.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.50
LogP ≤ 53.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[2-(2-methyl-6-propan-2-ylanilino)-2-oxoethyl] 4-(prop-2-enylsulfamoyl)benzoate
CID 33276915
[2-oxo-2-(2-propan-2-ylanilino)ethyl] 3-(trifluoromethyl)benzoate
CID 7506590
[2-(3-fluoro-4-methylanilino)-2-oxoethyl] 3-(prop-2-enylsulfamoyl)benzoate
CID 7973703
methyl 3-(prop-2-enylsulfamoyl)benzoate
CID 60624016
[2-(4-ethylphenyl)-2-oxoethyl] 3-(prop-2-enylsulfamoyl)benzoate
CID 7973749
[2-(2-methylanilino)-2-oxoethyl] 3-(propylsulfamoyl)benzoate
CID 7537038
[(1R)-1-cyanoethyl] 3-(prop-2-enylsulfamoyl)benzoate
CID 7973838
[2-(2-ethoxyanilino)-2-oxoethyl] 3-(propylsulfamoyl)benzoate
CID 7537050
[2-oxo-2-(2-propan-2-ylanilino)ethyl] 3-pyrrol-1-ylbenzoate
CID 40689647
[2-(2-bromoanilino)-2-oxoethyl] 3-(methylsulfamoyl)benzoate
CID 2607745
[(2S)-1-oxo-1-(prop-2-enylamino)propan-2-yl] 3-(prop-2-enylsulfamoyl)benzoate
CID 8987349
[2-[(1-cyanocyclopentyl)amino]-2-oxoethyl] 3-(prop-2-enylsulfamoyl)benzoate
CID 7973988

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(2-propan-2-ylanilino)ethyl] 3-(prop-2-enylsulfamoyl)benzoate?
The IUPAC name of [2-oxo-2-(2-propan-2-ylanilino)ethyl] 3-(prop-2-enylsulfamoyl)benzoate (CID 7973955) is [2-oxo-2-(2-propan-2-ylanilino)ethyl] 3-(prop-2-enylsulfamoyl)benzoate.
What is the SMILES notation for [2-oxo-2-(2-propan-2-ylanilino)ethyl] 3-(prop-2-enylsulfamoyl)benzoate?
The canonical SMILES for [2-oxo-2-(2-propan-2-ylanilino)ethyl] 3-(prop-2-enylsulfamoyl)benzoate is C=CCNS(=O)(=O)c1cccc(C(=O)OCC(=O)Nc2ccccc2C(C)C)c1.
What is the InChIKey of [2-oxo-2-(2-propan-2-ylanilino)ethyl] 3-(prop-2-enylsulfamoyl)benzoate?
The InChIKey is LACQFDHVNPUANL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N2O5S/c1-4-12-22-29(26,27)17-9-7-8-16(13-17)21(25)28-14-20(24)23-19-11-6-5-10-18(19)15(2)3/h4-11,13,15,22H,1,12,14H2,2-3H3,(H,23,24).
What are the key properties of [2-oxo-2-(2-propan-2-ylanilino)ethyl] 3-(prop-2-enylsulfamoyl)benzoate?
[2-oxo-2-(2-propan-2-ylanilino)ethyl] 3-(prop-2-enylsulfamoyl)benzoate has a molecular weight of 416.50 g/mol, XLogP of 3.07, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(2-propan-2-ylanilino)ethyl] 3-(prop-2-enylsulfamoyl)benzoate is sourced from PubChem (CID 7973955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).