[2-(3-methylsulfonylanilino)-2-oxoethyl] 3-phenylpropanoate

C18H19NO5S — CID 26747038

IUPAC[2-(3-methylsulfonylanilino)-2-oxoethyl] 3-phenylpropanoate
SMILESCS(=O)(=O)c1cccc(NC(=O)COC(=O)CCc2ccccc2)c1
InChIInChI=1S/C18H19NO5S/c1-25(22,23)16-9-5-8-15(12-16)19-17(20)13-24-18(21)11-10-14-6-3-2-4-7-14/h2-9,12H,10-11,13H2,1H3,(H,19,20)
InChIKeyVCBYZIOJEXWZFA-UHFFFAOYSA-N
MW361.42 g/mol
LogP2.20
Rot. Bonds7

About [2-(3-methylsulfonylanilino)-2-oxoethyl] 3-phenylpropanoate

[2-(3-methylsulfonylanilino)-2-oxoethyl] 3-phenylpropanoate (PubChem CID 26747038) has the molecular formula C18H19NO5S and a molecular weight of 361.42 g/mol. Its IUPAC name is [2-(3-methylsulfonylanilino)-2-oxoethyl] 3-phenylpropanoate.

Molecular Properties

Compound Name[2-(3-methylsulfonylanilino)-2-oxoethyl] 3-phenylpropanoate
PubChem CID26747038
Molecular FormulaC18H19NO5S
Molecular Weight361.42 g/mol
Exact Mass361.10
IUPAC Name[2-(3-methylsulfonylanilino)-2-oxoethyl] 3-phenylpropanoate
SMILESCS(=O)(=O)c1cccc(NC(=O)COC(=O)CCc2ccccc2)c1
InChIInChI=1S/C18H19NO5S/c1-25(22,23)16-9-5-8-15(12-16)19-17(20)13-24-18(21)11-10-14-6-3-2-4-7-14/h2-9,12H,10-11,13H2,1H3,(H,19,20)
InChIKeyVCBYZIOJEXWZFA-UHFFFAOYSA-N
XLogP2.20
TPSA89.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.42
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[2-(3-methylsulfonylanilino)-2-oxoethyl] 3-(2-methoxyphenyl)propanoate
CID 8955982
[2-oxo-2-(3-pyrrolidin-1-ylsulfonylanilino)ethyl] 3-phenylpropanoate
CID 7654688
[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
N-(3-methylsulfonylphenyl)-2-(4-phenylmethoxyphenoxy)acetamide
CID 9137878
[2-(3-methylsulfonylanilino)-2-oxoethyl] 2-(2-propoxyphenoxy)acetate
CID 8741259
benzyl 3-(3-methylsulfonylphenyl)propanoate
CID 174937202
[2-[4-methyl-3-(methylsulfamoyl)anilino]-2-oxoethyl] 3-phenylpropanoate
CID 9016360
[2-(3-methylsulfonylanilino)-2-oxoethyl] 2-[(4-methylphenyl)methylsulfanyl]acetate
CID 8957355
[2-(3-methylsulfonylanilino)-2-oxoethyl] (2S)-2-(phenylcarbamoylamino)propanoate
CID 8980932
[2-(3-methylsulfonylanilino)-2-oxoethyl] 2-(3-chlorophenoxy)acetate
CID 8982597

Frequently Asked Questions

What is the IUPAC name of [2-(3-methylsulfonylanilino)-2-oxoethyl] 3-phenylpropanoate?
The IUPAC name of [2-(3-methylsulfonylanilino)-2-oxoethyl] 3-phenylpropanoate (CID 26747038) is [2-(3-methylsulfonylanilino)-2-oxoethyl] 3-phenylpropanoate.
What is the SMILES notation for [2-(3-methylsulfonylanilino)-2-oxoethyl] 3-phenylpropanoate?
The canonical SMILES for [2-(3-methylsulfonylanilino)-2-oxoethyl] 3-phenylpropanoate is CS(=O)(=O)c1cccc(NC(=O)COC(=O)CCc2ccccc2)c1.
What is the InChIKey of [2-(3-methylsulfonylanilino)-2-oxoethyl] 3-phenylpropanoate?
The InChIKey is VCBYZIOJEXWZFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19NO5S/c1-25(22,23)16-9-5-8-15(12-16)19-17(20)13-24-18(21)11-10-14-6-3-2-4-7-14/h2-9,12H,10-11,13H2,1H3,(H,19,20).
What are the key properties of [2-(3-methylsulfonylanilino)-2-oxoethyl] 3-phenylpropanoate?
[2-(3-methylsulfonylanilino)-2-oxoethyl] 3-phenylpropanoate has a molecular weight of 361.42 g/mol, XLogP of 2.20, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-methylsulfonylanilino)-2-oxoethyl] 3-phenylpropanoate is sourced from PubChem (CID 26747038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).