methyl 2-[2-(4-methoxyphenyl)-2-(methylamino)ethyl]sulfonylacetate

C13H19NO5S — CID 64676552

IUPACmethyl 2-[2-(4-methoxyphenyl)-2-(methylamino)ethyl]sulfonylacetate
SMILESCNC(CS(=O)(=O)CC(=O)OC)c1ccc(OC)cc1
InChIInChI=1S/C13H19NO5S/c1-14-12(8-20(16,17)9-13(15)19-3)10-4-6-11(18-2)7-5-10/h4-7,12,14H,8-9H2,1-3H3
InChIKeyYAYYUPQOFZCKNH-UHFFFAOYSA-N
MW301.36 g/mol
LogP0.54
Rot. Bonds7

About methyl 2-[2-(4-methoxyphenyl)-2-(methylamino)ethyl]sulfonylacetate

methyl 2-[2-(4-methoxyphenyl)-2-(methylamino)ethyl]sulfonylacetate (PubChem CID 64676552) has the molecular formula C13H19NO5S and a molecular weight of 301.36 g/mol. Its IUPAC name is methyl 2-[2-(4-methoxyphenyl)-2-(methylamino)ethyl]sulfonylacetate.

Molecular Properties

Compound Namemethyl 2-[2-(4-methoxyphenyl)-2-(methylamino)ethyl]sulfonylacetate
PubChem CID64676552
Molecular FormulaC13H19NO5S
Molecular Weight301.36 g/mol
Exact Mass301.10
IUPAC Namemethyl 2-[2-(4-methoxyphenyl)-2-(methylamino)ethyl]sulfonylacetate
SMILESCNC(CS(=O)(=O)CC(=O)OC)c1ccc(OC)cc1
InChIInChI=1S/C13H19NO5S/c1-14-12(8-20(16,17)9-13(15)19-3)10-4-6-11(18-2)7-5-10/h4-7,12,14H,8-9H2,1-3H3
InChIKeyYAYYUPQOFZCKNH-UHFFFAOYSA-N
XLogP0.54
TPSA81.70 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 ≤ 50.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-(4-methoxyphenyl)-N-methyl-2-(2-methylsulfonylethylsulfonyl)ethanamine
CID 64646603
1-(4-methoxyphenyl)-N-methyl-2-(2-methylbutylsulfonyl)ethanamine
CID 107759604
1-(4-methoxyphenyl)-N-methyl-2-thiophen-2-ylsulfonylethanamine
CID 64645996
ethyl 2-[2-amino-2-(4-methoxyphenyl)ethyl]sulfonylacetate
CID 64676363
2-chloro-1-(4-methoxyphenyl)-N-methylethanamine
CID 116952568
methyl 2-[2-amino-2-(4-propan-2-ylphenyl)ethyl]sulfonylacetate
CID 64673981
2-acetamido-2-(4-methoxyphenyl)ethanesulfonic acid
CID 11380284
methyl 2-[2-(3,4-dimethylphenyl)-2-(ethylamino)ethyl]sulfonylacetate
CID 64673783
methyl (3S)-3-(4-methoxyanilino)-3-(4-methoxyphenyl)propanoate
CID 102577757
methyl 3-(ethylamino)-3-(4-methoxyphenyl)propanoate
CID 65235012
1-(4-methoxyphenyl)-N-methyl-2-(2-methyloxolan-3-yl)sulfonylethanamine
CID 107758027
methyl 2-[2-[4-(aminomethyl)phenyl]-2-hydroxyethyl]sulfonylacetate
CID 64696809

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-(4-methoxyphenyl)-2-(methylamino)ethyl]sulfonylacetate?
The IUPAC name of methyl 2-[2-(4-methoxyphenyl)-2-(methylamino)ethyl]sulfonylacetate (CID 64676552) is methyl 2-[2-(4-methoxyphenyl)-2-(methylamino)ethyl]sulfonylacetate.
What is the SMILES notation for methyl 2-[2-(4-methoxyphenyl)-2-(methylamino)ethyl]sulfonylacetate?
The canonical SMILES for methyl 2-[2-(4-methoxyphenyl)-2-(methylamino)ethyl]sulfonylacetate is CNC(CS(=O)(=O)CC(=O)OC)c1ccc(OC)cc1.
What is the InChIKey of methyl 2-[2-(4-methoxyphenyl)-2-(methylamino)ethyl]sulfonylacetate?
The InChIKey is YAYYUPQOFZCKNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO5S/c1-14-12(8-20(16,17)9-13(15)19-3)10-4-6-11(18-2)7-5-10/h4-7,12,14H,8-9H2,1-3H3.
What are the key properties of methyl 2-[2-(4-methoxyphenyl)-2-(methylamino)ethyl]sulfonylacetate?
methyl 2-[2-(4-methoxyphenyl)-2-(methylamino)ethyl]sulfonylacetate has a molecular weight of 301.36 g/mol, XLogP of 0.54, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-(4-methoxyphenyl)-2-(methylamino)ethyl]sulfonylacetate is sourced from PubChem (CID 64676552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).