ethyl 2-[2-amino-2-(4-methoxyphenyl)ethyl]sulfonylacetate

C13H19NO5S — CID 64676363

IUPACethyl 2-[2-amino-2-(4-methoxyphenyl)ethyl]sulfonylacetate
SMILESCCOC(=O)CS(=O)(=O)CC(N)c1ccc(OC)cc1
InChIInChI=1S/C13H19NO5S/c1-3-19-13(15)9-20(16,17)8-12(14)10-4-6-11(18-2)7-5-10/h4-7,12H,3,8-9,14H2,1-2H3
InChIKeyNJJUCUKTBMLEKK-UHFFFAOYSA-N
MW301.36 g/mol
LogP0.67
Rot. Bonds7

About ethyl 2-[2-amino-2-(4-methoxyphenyl)ethyl]sulfonylacetate

ethyl 2-[2-amino-2-(4-methoxyphenyl)ethyl]sulfonylacetate (PubChem CID 64676363) has the molecular formula C13H19NO5S and a molecular weight of 301.36 g/mol. Its IUPAC name is ethyl 2-[2-amino-2-(4-methoxyphenyl)ethyl]sulfonylacetate.

Molecular Properties

Compound Nameethyl 2-[2-amino-2-(4-methoxyphenyl)ethyl]sulfonylacetate
PubChem CID64676363
Molecular FormulaC13H19NO5S
Molecular Weight301.36 g/mol
Exact Mass301.10
IUPAC Nameethyl 2-[2-amino-2-(4-methoxyphenyl)ethyl]sulfonylacetate
SMILESCCOC(=O)CS(=O)(=O)CC(N)c1ccc(OC)cc1
InChIInChI=1S/C13H19NO5S/c1-3-19-13(15)9-20(16,17)8-12(14)10-4-6-11(18-2)7-5-10/h4-7,12H,3,8-9,14H2,1-2H3
InChIKeyNJJUCUKTBMLEKK-UHFFFAOYSA-N
XLogP0.67
TPSA95.69 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.36
LogP ≤ 50.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze ethyl 2-[2-amino-2-(4-methoxyphenyl)ethyl]sulfonylacetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-ethylsulfonyl-1-(4-methoxyphenyl)ethanamine
CID 64646771
methyl 2-[2-amino-2-(4-propan-2-ylphenyl)ethyl]sulfonylacetate
CID 64673981
methyl 3-[2-amino-2-(4-ethoxyphenyl)ethyl]sulfonylpropanoate
CID 64673779
ethyl 3-amino-3-(2-ethyl-4-methoxyphenyl)propanoate
CID 5125045
methyl 2-[2-(4-methoxyphenyl)-2-(methylamino)ethyl]sulfonylacetate
CID 64676552
ethyl 2-[(2S)-2-hydroxy-2-(4-phenylphenyl)ethyl]sulfonylacetate
CID 135065748
ethyl 2-[[5-(1-aminoethyl)-2-methoxyphenyl]methylsulfonyl]acetate
CID 64674783
2-ethylsulfonyl-1-(4-methylphenyl)ethanamine
CID 64646967
ethyl (2R,3R)-2-amino-3-(4-methoxyphenyl)butanoate;ethyl (2S,3S)-2-amino-3-(4-methoxyphenyl)butanoate
CID 170905939
1-(3,4-dimethoxyphenyl)-2-ethylsulfonylethanamine
CID 64645587
ethyl 3-(ethylamino)-3-(4-methoxyphenyl)propanoate
CID 65233826
methyl 5-amino-5-(4-methoxyphenyl)-3,3-dimethylpentanoate
CID 62934351

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-amino-2-(4-methoxyphenyl)ethyl]sulfonylacetate?
The IUPAC name of ethyl 2-[2-amino-2-(4-methoxyphenyl)ethyl]sulfonylacetate (CID 64676363) is ethyl 2-[2-amino-2-(4-methoxyphenyl)ethyl]sulfonylacetate.
What is the SMILES notation for ethyl 2-[2-amino-2-(4-methoxyphenyl)ethyl]sulfonylacetate?
The canonical SMILES for ethyl 2-[2-amino-2-(4-methoxyphenyl)ethyl]sulfonylacetate is CCOC(=O)CS(=O)(=O)CC(N)c1ccc(OC)cc1.
What is the InChIKey of ethyl 2-[2-amino-2-(4-methoxyphenyl)ethyl]sulfonylacetate?
The InChIKey is NJJUCUKTBMLEKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO5S/c1-3-19-13(15)9-20(16,17)8-12(14)10-4-6-11(18-2)7-5-10/h4-7,12H,3,8-9,14H2,1-2H3.
What are the key properties of ethyl 2-[2-amino-2-(4-methoxyphenyl)ethyl]sulfonylacetate?
ethyl 2-[2-amino-2-(4-methoxyphenyl)ethyl]sulfonylacetate has a molecular weight of 301.36 g/mol, XLogP of 0.67, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-amino-2-(4-methoxyphenyl)ethyl]sulfonylacetate is sourced from PubChem (CID 64676363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).