[2-(4-ethylphenyl)-2-oxoethyl] 3-[methyl(propan-2-yl)sulfamoyl]benzoate

C21H25NO5S — CID 7753639

IUPAC[2-(4-ethylphenyl)-2-oxoethyl] 3-[methyl(propan-2-yl)sulfamoyl]benzoate
SMILESCCc1ccc(C(=O)COC(=O)c2cccc(S(=O)(=O)N(C)C(C)C)c2)cc1
InChIInChI=1S/C21H25NO5S/c1-5-16-9-11-17(12-10-16)20(23)14-27-21(24)18-7-6-8-19(13-18)28(25,26)22(4)15(2)3/h6-13,15H,5,14H2,1-4H3
InChIKeyUWSHFOLIEQOGML-UHFFFAOYSA-N
MW403.50 g/mol
LogP3.32
Rot. Bonds8

About [2-(4-ethylphenyl)-2-oxoethyl] 3-[methyl(propan-2-yl)sulfamoyl]benzoate

[2-(4-ethylphenyl)-2-oxoethyl] 3-[methyl(propan-2-yl)sulfamoyl]benzoate (PubChem CID 7753639) has the molecular formula C21H25NO5S and a molecular weight of 403.50 g/mol. Its IUPAC name is [2-(4-ethylphenyl)-2-oxoethyl] 3-[methyl(propan-2-yl)sulfamoyl]benzoate.

Molecular Properties

Compound Name[2-(4-ethylphenyl)-2-oxoethyl] 3-[methyl(propan-2-yl)sulfamoyl]benzoate
PubChem CID7753639
Molecular FormulaC21H25NO5S
Molecular Weight403.50 g/mol
Exact Mass403.15
IUPAC Name[2-(4-ethylphenyl)-2-oxoethyl] 3-[methyl(propan-2-yl)sulfamoyl]benzoate
SMILESCCc1ccc(C(=O)COC(=O)c2cccc(S(=O)(=O)N(C)C(C)C)c2)cc1
InChIInChI=1S/C21H25NO5S/c1-5-16-9-11-17(12-10-16)20(23)14-27-21(24)18-7-6-8-19(13-18)28(25,26)22(4)15(2)3/h6-13,15H,5,14H2,1-4H3
InChIKeyUWSHFOLIEQOGML-UHFFFAOYSA-N
XLogP3.32
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.50
LogP ≤ 53.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[2-oxo-2-(2,4,5-trimethylphenyl)ethyl] 3-[methyl(propan-2-yl)sulfamoyl]benzoate
CID 7753604
[2-[4-(3-methylbutanoylamino)phenyl]-2-oxoethyl] 3-[methyl(propan-2-yl)sulfamoyl]benzoate
CID 42978536
[2-(1,3-benzodioxol-5-yl)-2-oxoethyl] 3-[methyl(propan-2-yl)sulfamoyl]benzoate
CID 7753651
[2-(methylamino)-2-oxoethyl] 3-[methyl(propan-2-yl)sulfamoyl]benzoate
CID 7753650
(4-methylphenyl)methyl 3-[methyl(propan-2-yl)sulfamoyl]benzoate
CID 7753628
[2-(5-chlorothiophen-2-yl)-2-oxoethyl] 3-[methyl(propan-2-yl)sulfamoyl]benzoate
CID 7768017
2-benzoyloxyethyl 3-[methyl(propan-2-yl)sulfamoyl]benzoate
CID 30547919
[2-(4-ethylphenyl)-2-oxoethyl] 3-piperidin-1-ylsulfonylbenzoate
CID 2510979
[2-(4-ethylphenyl)-2-oxoethyl] 3-(prop-2-enylsulfamoyl)benzoate
CID 7973749
[2-(4-methylphenyl)-2-oxoethyl] 3-[methyl(phenyl)sulfamoyl]benzoate
CID 32698494
2-(4-ethoxyphenoxy)ethyl 3-[methyl(propan-2-yl)sulfamoyl]benzoate
CID 7753630
[2-(cyclopentylamino)-2-oxoethyl] 3-[methyl(propan-2-yl)sulfamoyl]benzoate
CID 7753771

Frequently Asked Questions

What is the IUPAC name of [2-(4-ethylphenyl)-2-oxoethyl] 3-[methyl(propan-2-yl)sulfamoyl]benzoate?
The IUPAC name of [2-(4-ethylphenyl)-2-oxoethyl] 3-[methyl(propan-2-yl)sulfamoyl]benzoate (CID 7753639) is [2-(4-ethylphenyl)-2-oxoethyl] 3-[methyl(propan-2-yl)sulfamoyl]benzoate.
What is the SMILES notation for [2-(4-ethylphenyl)-2-oxoethyl] 3-[methyl(propan-2-yl)sulfamoyl]benzoate?
The canonical SMILES for [2-(4-ethylphenyl)-2-oxoethyl] 3-[methyl(propan-2-yl)sulfamoyl]benzoate is CCc1ccc(C(=O)COC(=O)c2cccc(S(=O)(=O)N(C)C(C)C)c2)cc1.
What is the InChIKey of [2-(4-ethylphenyl)-2-oxoethyl] 3-[methyl(propan-2-yl)sulfamoyl]benzoate?
The InChIKey is UWSHFOLIEQOGML-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25NO5S/c1-5-16-9-11-17(12-10-16)20(23)14-27-21(24)18-7-6-8-19(13-18)28(25,26)22(4)15(2)3/h6-13,15H,5,14H2,1-4H3.
What are the key properties of [2-(4-ethylphenyl)-2-oxoethyl] 3-[methyl(propan-2-yl)sulfamoyl]benzoate?
[2-(4-ethylphenyl)-2-oxoethyl] 3-[methyl(propan-2-yl)sulfamoyl]benzoate has a molecular weight of 403.50 g/mol, XLogP of 3.32, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-ethylphenyl)-2-oxoethyl] 3-[methyl(propan-2-yl)sulfamoyl]benzoate is sourced from PubChem (CID 7753639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).