ethyl 2-[[4-(aminomethyl)-3-methoxyphenyl]methylsulfonyl]acetate

C13H19NO5S — CID 106794457

IUPACethyl 2-[[4-(aminomethyl)-3-methoxyphenyl]methylsulfonyl]acetate
SMILESCCOC(=O)CS(=O)(=O)Cc1ccc(CN)c(OC)c1
InChIInChI=1S/C13H19NO5S/c1-3-19-13(15)9-20(16,17)8-10-4-5-11(7-14)12(6-10)18-2/h4-6H,3,7-9,14H2,1-2H3
InChIKeyRVQNIKBAZYEJQL-UHFFFAOYSA-N
MW301.36 g/mol
LogP0.63
Rot. Bonds7

About ethyl 2-[[4-(aminomethyl)-3-methoxyphenyl]methylsulfonyl]acetate

ethyl 2-[[4-(aminomethyl)-3-methoxyphenyl]methylsulfonyl]acetate (PubChem CID 106794457) has the molecular formula C13H19NO5S and a molecular weight of 301.36 g/mol. Its IUPAC name is ethyl 2-[[4-(aminomethyl)-3-methoxyphenyl]methylsulfonyl]acetate.

Molecular Properties

Compound Nameethyl 2-[[4-(aminomethyl)-3-methoxyphenyl]methylsulfonyl]acetate
PubChem CID106794457
Molecular FormulaC13H19NO5S
Molecular Weight301.36 g/mol
Exact Mass301.10
IUPAC Nameethyl 2-[[4-(aminomethyl)-3-methoxyphenyl]methylsulfonyl]acetate
SMILESCCOC(=O)CS(=O)(=O)Cc1ccc(CN)c(OC)c1
InChIInChI=1S/C13H19NO5S/c1-3-19-13(15)9-20(16,17)8-10-4-5-11(7-14)12(6-10)18-2/h4-6H,3,7-9,14H2,1-2H3
InChIKeyRVQNIKBAZYEJQL-UHFFFAOYSA-N
XLogP0.63
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 ≤ 50.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[2-methoxy-4-(methylsulfonylmethyl)phenyl]methanamine
CID 106794463
ethyl 2-[[2-methoxy-5-(methylaminomethyl)phenyl]methylsulfonyl]acetate
CID 64674988
ethyl 2-[(5-acetyl-2-methoxyphenyl)methylsulfonyl]acetate
CID 60730472
ethyl 2-[[5-(1-aminoethyl)-2-methoxyphenyl]methylsulfonyl]acetate
CID 64674783
ethyl 2-(4-ethyl-2-methoxyphenyl)acetate;hexane
CID 139561752
2-[[4-(aminomethyl)-3-methoxyphenyl]methyl-(2-amino-2-oxoethyl)amino]acetamide
CID 106785478
[5-(benzylsulfonylmethyl)-2-methoxyphenyl]methanamine
CID 65343819
ethyl 2-[2-(aminomethyl)-5-methoxyphenoxy]acetate
CID 61267782
ethyl 2-(4-hydroxy-2-methoxyphenyl)acetate
CID 105463832
ethyl 2-[2-[4-(aminomethyl)phenoxy]ethylsulfonyl]acetate
CID 64698855
ethyl 2-(3-methoxy-4-methylsulfanylphenyl)acetate
CID 91881387
[2-methoxy-5-(3-methoxypropylsulfonylmethyl)phenyl]methanamine
CID 65344155

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[4-(aminomethyl)-3-methoxyphenyl]methylsulfonyl]acetate?
The IUPAC name of ethyl 2-[[4-(aminomethyl)-3-methoxyphenyl]methylsulfonyl]acetate (CID 106794457) is ethyl 2-[[4-(aminomethyl)-3-methoxyphenyl]methylsulfonyl]acetate.
What is the SMILES notation for ethyl 2-[[4-(aminomethyl)-3-methoxyphenyl]methylsulfonyl]acetate?
The canonical SMILES for ethyl 2-[[4-(aminomethyl)-3-methoxyphenyl]methylsulfonyl]acetate is CCOC(=O)CS(=O)(=O)Cc1ccc(CN)c(OC)c1.
What is the InChIKey of ethyl 2-[[4-(aminomethyl)-3-methoxyphenyl]methylsulfonyl]acetate?
The InChIKey is RVQNIKBAZYEJQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO5S/c1-3-19-13(15)9-20(16,17)8-10-4-5-11(7-14)12(6-10)18-2/h4-6H,3,7-9,14H2,1-2H3.
What are the key properties of ethyl 2-[[4-(aminomethyl)-3-methoxyphenyl]methylsulfonyl]acetate?
ethyl 2-[[4-(aminomethyl)-3-methoxyphenyl]methylsulfonyl]acetate has a molecular weight of 301.36 g/mol, XLogP of 0.63, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[4-(aminomethyl)-3-methoxyphenyl]methylsulfonyl]acetate is sourced from PubChem (CID 106794457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).