[2-(4-ethylphenyl)-2-oxoethyl] 3-(prop-2-enylsulfamoyl)benzoate

C20H21NO5S — CID 7973749

IUPAC[2-(4-ethylphenyl)-2-oxoethyl] 3-(prop-2-enylsulfamoyl)benzoate
SMILESC=CCNS(=O)(=O)c1cccc(C(=O)OCC(=O)c2ccc(CC)cc2)c1
InChIInChI=1S/C20H21NO5S/c1-3-12-21-27(24,25)18-7-5-6-17(13-18)20(23)26-14-19(22)16-10-8-15(4-2)9-11-16/h3,5-11,13,21H,1,4,12,14H2,2H3
InChIKeyDNTKWDKJXGWCFW-UHFFFAOYSA-N
MW387.46 g/mol
LogP2.75
Rot. Bonds9

About [2-(4-ethylphenyl)-2-oxoethyl] 3-(prop-2-enylsulfamoyl)benzoate

[2-(4-ethylphenyl)-2-oxoethyl] 3-(prop-2-enylsulfamoyl)benzoate (PubChem CID 7973749) has the molecular formula C20H21NO5S and a molecular weight of 387.46 g/mol. Its IUPAC name is [2-(4-ethylphenyl)-2-oxoethyl] 3-(prop-2-enylsulfamoyl)benzoate.

Molecular Properties

Compound Name[2-(4-ethylphenyl)-2-oxoethyl] 3-(prop-2-enylsulfamoyl)benzoate
PubChem CID7973749
Molecular FormulaC20H21NO5S
Molecular Weight387.46 g/mol
Exact Mass387.11
IUPAC Name[2-(4-ethylphenyl)-2-oxoethyl] 3-(prop-2-enylsulfamoyl)benzoate
SMILESC=CCNS(=O)(=O)c1cccc(C(=O)OCC(=O)c2ccc(CC)cc2)c1
InChIInChI=1S/C20H21NO5S/c1-3-12-21-27(24,25)18-7-5-6-17(13-18)20(23)26-14-19(22)16-10-8-15(4-2)9-11-16/h3,5-11,13,21H,1,4,12,14H2,2H3
InChIKeyDNTKWDKJXGWCFW-UHFFFAOYSA-N
XLogP2.75
TPSA89.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.46
LogP ≤ 52.75
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

methyl 3-(prop-2-enylsulfamoyl)benzoate
CID 60624016
N-[(4-ethylphenyl)methyl]-N-methyl-3-(prop-2-enylsulfamoyl)benzamide
CID 31542031
[2-(4-methoxyphenyl)-2-oxoethyl] 3-(propylsulfamoyl)benzoate
CID 7536992
[2-(4-methylphenyl)-2-oxoethyl] 3-(benzylsulfamoyl)benzoate
CID 25047077
[2-(4-fluorophenyl)-2-oxoethyl] 4-(prop-2-enylsulfamoyl)benzoate
CID 7828416
[2-(4-ethylphenyl)-2-oxoethyl] 3-[methyl(propan-2-yl)sulfamoyl]benzoate
CID 7753639
[2-oxo-2-(2-propan-2-ylanilino)ethyl] 3-(prop-2-enylsulfamoyl)benzoate
CID 7973955
[(2S)-1-oxo-1-(prop-2-enylamino)propan-2-yl] 3-(prop-2-enylsulfamoyl)benzoate
CID 8987349
[(1R)-1-cyanoethyl] 3-(prop-2-enylsulfamoyl)benzoate
CID 7973838
[2-(3-fluoro-4-methylanilino)-2-oxoethyl] 3-(prop-2-enylsulfamoyl)benzoate
CID 7973703
[2-(4-ethylphenyl)-2-oxoethyl] 3-piperidin-1-ylsulfonylbenzoate
CID 2510979
N,N-diethyl-3-(prop-2-enylsulfamoyl)benzamide
CID 51161787

Frequently Asked Questions

What is the IUPAC name of [2-(4-ethylphenyl)-2-oxoethyl] 3-(prop-2-enylsulfamoyl)benzoate?
The IUPAC name of [2-(4-ethylphenyl)-2-oxoethyl] 3-(prop-2-enylsulfamoyl)benzoate (CID 7973749) is [2-(4-ethylphenyl)-2-oxoethyl] 3-(prop-2-enylsulfamoyl)benzoate.
What is the SMILES notation for [2-(4-ethylphenyl)-2-oxoethyl] 3-(prop-2-enylsulfamoyl)benzoate?
The canonical SMILES for [2-(4-ethylphenyl)-2-oxoethyl] 3-(prop-2-enylsulfamoyl)benzoate is C=CCNS(=O)(=O)c1cccc(C(=O)OCC(=O)c2ccc(CC)cc2)c1.
What is the InChIKey of [2-(4-ethylphenyl)-2-oxoethyl] 3-(prop-2-enylsulfamoyl)benzoate?
The InChIKey is DNTKWDKJXGWCFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21NO5S/c1-3-12-21-27(24,25)18-7-5-6-17(13-18)20(23)26-14-19(22)16-10-8-15(4-2)9-11-16/h3,5-11,13,21H,1,4,12,14H2,2H3.
What are the key properties of [2-(4-ethylphenyl)-2-oxoethyl] 3-(prop-2-enylsulfamoyl)benzoate?
[2-(4-ethylphenyl)-2-oxoethyl] 3-(prop-2-enylsulfamoyl)benzoate has a molecular weight of 387.46 g/mol, XLogP of 2.75, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-ethylphenyl)-2-oxoethyl] 3-(prop-2-enylsulfamoyl)benzoate is sourced from PubChem (CID 7973749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).