ethyl 2-[2-[4-(aminomethyl)phenoxy]ethylsulfonyl]acetate

C13H19NO5S — CID 64698855

IUPACethyl 2-[2-[4-(aminomethyl)phenoxy]ethylsulfonyl]acetate
SMILESCCOC(=O)CS(=O)(=O)CCOc1ccc(CN)cc1
InChIInChI=1S/C13H19NO5S/c1-2-18-13(15)10-20(16,17)8-7-19-12-5-3-11(9-14)4-6-12/h3-6H,2,7-10,14H2,1H3
InChIKeyFRNRCHSTEZMZMF-UHFFFAOYSA-N
MW301.36 g/mol
LogP0.50
Rot. Bonds8

About ethyl 2-[2-[4-(aminomethyl)phenoxy]ethylsulfonyl]acetate

ethyl 2-[2-[4-(aminomethyl)phenoxy]ethylsulfonyl]acetate (PubChem CID 64698855) has the molecular formula C13H19NO5S and a molecular weight of 301.36 g/mol. Its IUPAC name is ethyl 2-[2-[4-(aminomethyl)phenoxy]ethylsulfonyl]acetate.

Molecular Properties

Compound Nameethyl 2-[2-[4-(aminomethyl)phenoxy]ethylsulfonyl]acetate
PubChem CID64698855
Molecular FormulaC13H19NO5S
Molecular Weight301.36 g/mol
Exact Mass301.10
IUPAC Nameethyl 2-[2-[4-(aminomethyl)phenoxy]ethylsulfonyl]acetate
SMILESCCOC(=O)CS(=O)(=O)CCOc1ccc(CN)cc1
InChIInChI=1S/C13H19NO5S/c1-2-18-13(15)10-20(16,17)8-7-19-12-5-3-11(9-14)4-6-12/h3-6H,2,7-10,14H2,1H3
InChIKeyFRNRCHSTEZMZMF-UHFFFAOYSA-N
XLogP0.50
TPSA95.69 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.36
LogP ≤ 50.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 2-[2-[4-(aminomethyl)phenoxy]ethylsulfonyl]acetate
CID 64698852
[4-(3-ethylsulfonylpropoxy)phenyl]methanamine
CID 64697792
ethyl 2-[2-(2-aminophenoxy)ethylsulfonyl]acetate
CID 43618414
ethyl 2-[2-(2-acetylphenoxy)ethylsulfonyl]acetate
CID 64635410
ethyl 2-[4-(3-aminopropoxy)phenyl]acetate
CID 162639938
1-[4-(2-ethylsulfonylethoxy)phenyl]propan-2-amine
CID 54930795
ethyl 2-propylsulfonylacetate
CID 21245347
ethyl 2-[4-(5-aminopentoxy)phenyl]acetate
CID 162639944
ethyl 3-[4-(2-aminoethoxy)phenyl]propanoate;hydrochloride
CID 162639918
ethyl 2-(3-chloropropylsulfonyl)acetate
CID 14839457
ethyl 3-[4-(2-hydroxyethyl)phenoxy]propanoate
CID 86193635
ethyl 2-(4-hexoxyphenyl)acetate
CID 19797927

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-[4-(aminomethyl)phenoxy]ethylsulfonyl]acetate?
The IUPAC name of ethyl 2-[2-[4-(aminomethyl)phenoxy]ethylsulfonyl]acetate (CID 64698855) is ethyl 2-[2-[4-(aminomethyl)phenoxy]ethylsulfonyl]acetate.
What is the SMILES notation for ethyl 2-[2-[4-(aminomethyl)phenoxy]ethylsulfonyl]acetate?
The canonical SMILES for ethyl 2-[2-[4-(aminomethyl)phenoxy]ethylsulfonyl]acetate is CCOC(=O)CS(=O)(=O)CCOc1ccc(CN)cc1.
What is the InChIKey of ethyl 2-[2-[4-(aminomethyl)phenoxy]ethylsulfonyl]acetate?
The InChIKey is FRNRCHSTEZMZMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO5S/c1-2-18-13(15)10-20(16,17)8-7-19-12-5-3-11(9-14)4-6-12/h3-6H,2,7-10,14H2,1H3.
What are the key properties of ethyl 2-[2-[4-(aminomethyl)phenoxy]ethylsulfonyl]acetate?
ethyl 2-[2-[4-(aminomethyl)phenoxy]ethylsulfonyl]acetate has a molecular weight of 301.36 g/mol, XLogP of 0.50, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-[4-(aminomethyl)phenoxy]ethylsulfonyl]acetate is sourced from PubChem (CID 64698855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).