[2-[3-(dimethylsulfamoyl)anilino]-2-oxoethyl] 3-phenoxypropanoate

C19H22N2O6S — CID 4075582

IUPAC[2-[3-(dimethylsulfamoyl)anilino]-2-oxoethyl] 3-phenoxypropanoate
SMILESCN(C)S(=O)(=O)c1cccc(NC(=O)COC(=O)CCOc2ccccc2)c1
InChIInChI=1S/C19H22N2O6S/c1-21(2)28(24,25)17-10-6-7-15(13-17)20-18(22)14-27-19(23)11-12-26-16-8-4-3-5-9-16/h3-10,13H,11-12,14H2,1-2H3,(H,20,22)
InChIKeyJEOQOTYOMLLFEI-UHFFFAOYSA-N
MW406.46 g/mol
LogP1.89
Rot. Bonds9

About [2-[3-(dimethylsulfamoyl)anilino]-2-oxoethyl] 3-phenoxypropanoate

[2-[3-(dimethylsulfamoyl)anilino]-2-oxoethyl] 3-phenoxypropanoate (PubChem CID 4075582) has the molecular formula C19H22N2O6S and a molecular weight of 406.46 g/mol. Its IUPAC name is [2-[3-(dimethylsulfamoyl)anilino]-2-oxoethyl] 3-phenoxypropanoate.

Molecular Properties

Compound Name[2-[3-(dimethylsulfamoyl)anilino]-2-oxoethyl] 3-phenoxypropanoate
PubChem CID4075582
Molecular FormulaC19H22N2O6S
Molecular Weight406.46 g/mol
Exact Mass406.12
IUPAC Name[2-[3-(dimethylsulfamoyl)anilino]-2-oxoethyl] 3-phenoxypropanoate
SMILESCN(C)S(=O)(=O)c1cccc(NC(=O)COC(=O)CCOc2ccccc2)c1
InChIInChI=1S/C19H22N2O6S/c1-21(2)28(24,25)17-10-6-7-15(13-17)20-18(22)14-27-19(23)11-12-26-16-8-4-3-5-9-16/h3-10,13H,11-12,14H2,1-2H3,(H,20,22)
InChIKeyJEOQOTYOMLLFEI-UHFFFAOYSA-N
XLogP1.89
TPSA102.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.46
LogP ≤ 51.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [2-[3-(dimethylsulfamoyl)anilino]-2-oxoethyl] 3-phenoxypropanoate?
The IUPAC name of [2-[3-(dimethylsulfamoyl)anilino]-2-oxoethyl] 3-phenoxypropanoate (CID 4075582) is [2-[3-(dimethylsulfamoyl)anilino]-2-oxoethyl] 3-phenoxypropanoate.
What is the SMILES notation for [2-[3-(dimethylsulfamoyl)anilino]-2-oxoethyl] 3-phenoxypropanoate?
The canonical SMILES for [2-[3-(dimethylsulfamoyl)anilino]-2-oxoethyl] 3-phenoxypropanoate is CN(C)S(=O)(=O)c1cccc(NC(=O)COC(=O)CCOc2ccccc2)c1.
What is the InChIKey of [2-[3-(dimethylsulfamoyl)anilino]-2-oxoethyl] 3-phenoxypropanoate?
The InChIKey is JEOQOTYOMLLFEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N2O6S/c1-21(2)28(24,25)17-10-6-7-15(13-17)20-18(22)14-27-19(23)11-12-26-16-8-4-3-5-9-16/h3-10,13H,11-12,14H2,1-2H3,(H,20,22).
What are the key properties of [2-[3-(dimethylsulfamoyl)anilino]-2-oxoethyl] 3-phenoxypropanoate?
[2-[3-(dimethylsulfamoyl)anilino]-2-oxoethyl] 3-phenoxypropanoate has a molecular weight of 406.46 g/mol, XLogP of 1.89, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[3-(dimethylsulfamoyl)anilino]-2-oxoethyl] 3-phenoxypropanoate is sourced from PubChem (CID 4075582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).