[2-(3-methylsulfonylanilino)-2-oxoethyl] 2-(2-propoxyphenoxy)acetate

C20H23NO7S — CID 8741259

IUPAC[2-(3-methylsulfonylanilino)-2-oxoethyl] 2-(2-propoxyphenoxy)acetate
SMILESCCCOc1ccccc1OCC(=O)OCC(=O)Nc1cccc(S(C)(=O)=O)c1
InChIInChI=1S/C20H23NO7S/c1-3-11-26-17-9-4-5-10-18(17)27-14-20(23)28-13-19(22)21-15-7-6-8-16(12-15)29(2,24)25/h4-10,12H,3,11,13-14H2,1-2H3,(H,21,22)
InChIKeyPKGHRLGCBOAPIU-UHFFFAOYSA-N
MW421.47 g/mol
LogP2.44
Rot. Bonds10

About [2-(3-methylsulfonylanilino)-2-oxoethyl] 2-(2-propoxyphenoxy)acetate

[2-(3-methylsulfonylanilino)-2-oxoethyl] 2-(2-propoxyphenoxy)acetate (PubChem CID 8741259) has the molecular formula C20H23NO7S and a molecular weight of 421.47 g/mol. Its IUPAC name is [2-(3-methylsulfonylanilino)-2-oxoethyl] 2-(2-propoxyphenoxy)acetate.

Molecular Properties

Compound Name[2-(3-methylsulfonylanilino)-2-oxoethyl] 2-(2-propoxyphenoxy)acetate
PubChem CID8741259
Molecular FormulaC20H23NO7S
Molecular Weight421.47 g/mol
Exact Mass421.12
IUPAC Name[2-(3-methylsulfonylanilino)-2-oxoethyl] 2-(2-propoxyphenoxy)acetate
SMILESCCCOc1ccccc1OCC(=O)OCC(=O)Nc1cccc(S(C)(=O)=O)c1
InChIInChI=1S/C20H23NO7S/c1-3-11-26-17-9-4-5-10-18(17)27-14-20(23)28-13-19(22)21-15-7-6-8-16(12-15)29(2,24)25/h4-10,12H,3,11,13-14H2,1-2H3,(H,21,22)
InChIKeyPKGHRLGCBOAPIU-UHFFFAOYSA-N
XLogP2.44
TPSA108.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.47
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-[3-(dimethylsulfamoyl)phenyl]-2-(2-propoxyphenoxy)acetamide
CID 8961619
[2-(3,5-dimethylanilino)-2-oxoethyl] 2-(2-propoxyphenoxy)acetate
CID 7791207
[2-(4-carbamoylanilino)-2-oxoethyl] 2-(2-propoxyphenoxy)acetate
CID 7791225
[2-(3-methylsulfonylanilino)-2-oxoethyl] 2-(3-chlorophenoxy)acetate
CID 8982597
[2-(3-methylsulfonylanilino)-2-oxoethyl] 3-(2-methoxyphenyl)propanoate
CID 8955982
N-(3-methylsulfonylphenyl)-2-(2-propan-2-ylphenoxy)acetamide
CID 9071755
[2-(3-methylsulfonylanilino)-2-oxoethyl] 3-phenylpropanoate
CID 26747038
[2-[3-(dimethylsulfamoyl)anilino]-2-oxoethyl] 2-(2,3-dimethylphenoxy)acetate
CID 7982096
[2-(3-methylsulfonylanilino)-2-oxoethyl] 2-phenylsulfanylacetate
CID 8947661
[2-(3-methylsulfonylanilino)-2-oxoethyl] 2-(4-butylphenyl)acetate
CID 8970808
N-(3-methylsulfonylphenyl)-2-phenoxyacetamide
CID 26722723
[2-oxo-2-(3-sulfamoylanilino)ethyl] 2-(3,4-dipropoxybenzoyl)benzoate
CID 4967147

Frequently Asked Questions

What is the IUPAC name of [2-(3-methylsulfonylanilino)-2-oxoethyl] 2-(2-propoxyphenoxy)acetate?
The IUPAC name of [2-(3-methylsulfonylanilino)-2-oxoethyl] 2-(2-propoxyphenoxy)acetate (CID 8741259) is [2-(3-methylsulfonylanilino)-2-oxoethyl] 2-(2-propoxyphenoxy)acetate.
What is the SMILES notation for [2-(3-methylsulfonylanilino)-2-oxoethyl] 2-(2-propoxyphenoxy)acetate?
The canonical SMILES for [2-(3-methylsulfonylanilino)-2-oxoethyl] 2-(2-propoxyphenoxy)acetate is CCCOc1ccccc1OCC(=O)OCC(=O)Nc1cccc(S(C)(=O)=O)c1.
What is the InChIKey of [2-(3-methylsulfonylanilino)-2-oxoethyl] 2-(2-propoxyphenoxy)acetate?
The InChIKey is PKGHRLGCBOAPIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23NO7S/c1-3-11-26-17-9-4-5-10-18(17)27-14-20(23)28-13-19(22)21-15-7-6-8-16(12-15)29(2,24)25/h4-10,12H,3,11,13-14H2,1-2H3,(H,21,22).
What are the key properties of [2-(3-methylsulfonylanilino)-2-oxoethyl] 2-(2-propoxyphenoxy)acetate?
[2-(3-methylsulfonylanilino)-2-oxoethyl] 2-(2-propoxyphenoxy)acetate has a molecular weight of 421.47 g/mol, XLogP of 2.44, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-methylsulfonylanilino)-2-oxoethyl] 2-(2-propoxyphenoxy)acetate is sourced from PubChem (CID 8741259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).