methyl 2-[2-(3,4-dimethylphenyl)-2-(ethylamino)ethyl]sulfonylacetate

C15H23NO4S — CID 64673783

IUPACmethyl 2-[2-(3,4-dimethylphenyl)-2-(ethylamino)ethyl]sulfonylacetate
SMILESCCNC(CS(=O)(=O)CC(=O)OC)c1ccc(C)c(C)c1
InChIInChI=1S/C15H23NO4S/c1-5-16-14(9-21(18,19)10-15(17)20-4)13-7-6-11(2)12(3)8-13/h6-8,14,16H,5,9-10H2,1-4H3
InChIKeyAOXYIYVLJOKVAG-UHFFFAOYSA-N
MW313.42 g/mol
LogP1.54
Rot. Bonds7

About methyl 2-[2-(3,4-dimethylphenyl)-2-(ethylamino)ethyl]sulfonylacetate

methyl 2-[2-(3,4-dimethylphenyl)-2-(ethylamino)ethyl]sulfonylacetate (PubChem CID 64673783) has the molecular formula C15H23NO4S and a molecular weight of 313.42 g/mol. Its IUPAC name is methyl 2-[2-(3,4-dimethylphenyl)-2-(ethylamino)ethyl]sulfonylacetate.

Molecular Properties

Compound Namemethyl 2-[2-(3,4-dimethylphenyl)-2-(ethylamino)ethyl]sulfonylacetate
PubChem CID64673783
Molecular FormulaC15H23NO4S
Molecular Weight313.42 g/mol
Exact Mass313.13
IUPAC Namemethyl 2-[2-(3,4-dimethylphenyl)-2-(ethylamino)ethyl]sulfonylacetate
SMILESCCNC(CS(=O)(=O)CC(=O)OC)c1ccc(C)c(C)c1
InChIInChI=1S/C15H23NO4S/c1-5-16-14(9-21(18,19)10-15(17)20-4)13-7-6-11(2)12(3)8-13/h6-8,14,16H,5,9-10H2,1-4H3
InChIKeyAOXYIYVLJOKVAG-UHFFFAOYSA-N
XLogP1.54
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.42
LogP ≤ 51.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 3-(3,4-dimethylphenyl)-3-(propylamino)propanoate
CID 65235819
N-[1-(3,4-dimethylphenyl)-2-propylsulfonylethyl]propan-1-amine
CID 64646093
methyl 2-[2-(4-methoxyphenyl)-2-(methylamino)ethyl]sulfonylacetate
CID 64676552
N-ethyl-2-ethylsulfonyl-1-naphthalen-2-ylethanamine
CID 64646583
1-(3,4-dimethylphenyl)-N-ethyl-3,3-dimethylbutan-1-amine
CID 43487984
1-(3,4-dimethylphenyl)-N-ethyl-3,3,3-trifluoropropan-1-amine
CID 43488017
N-ethyl-1-(4-methoxyphenyl)-2-pentylsulfonylethanamine
CID 107758512
1-(3,4-dimethylphenyl)-N-ethyl-2-(4-methylphenyl)ethanamine
CID 43487935
methyl 3-(ethylamino)-3-(4-methoxyphenyl)propanoate
CID 65235012
1-(3,4-dimethylphenyl)-N-methyl-2-(3-methylbutylsulfonyl)ethanamine
CID 107760365
methyl 2-[2-oxo-2-(2,4,5-trimethylphenyl)ethyl]sulfonylacetate
CID 64636533
1-(3,4-dimethylphenyl)-N-ethyl-N'-methyl-N'-pentan-3-ylethane-1,2-diamine
CID 63468837

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-(3,4-dimethylphenyl)-2-(ethylamino)ethyl]sulfonylacetate?
The IUPAC name of methyl 2-[2-(3,4-dimethylphenyl)-2-(ethylamino)ethyl]sulfonylacetate (CID 64673783) is methyl 2-[2-(3,4-dimethylphenyl)-2-(ethylamino)ethyl]sulfonylacetate.
What is the SMILES notation for methyl 2-[2-(3,4-dimethylphenyl)-2-(ethylamino)ethyl]sulfonylacetate?
The canonical SMILES for methyl 2-[2-(3,4-dimethylphenyl)-2-(ethylamino)ethyl]sulfonylacetate is CCNC(CS(=O)(=O)CC(=O)OC)c1ccc(C)c(C)c1.
What is the InChIKey of methyl 2-[2-(3,4-dimethylphenyl)-2-(ethylamino)ethyl]sulfonylacetate?
The InChIKey is AOXYIYVLJOKVAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23NO4S/c1-5-16-14(9-21(18,19)10-15(17)20-4)13-7-6-11(2)12(3)8-13/h6-8,14,16H,5,9-10H2,1-4H3.
What are the key properties of methyl 2-[2-(3,4-dimethylphenyl)-2-(ethylamino)ethyl]sulfonylacetate?
methyl 2-[2-(3,4-dimethylphenyl)-2-(ethylamino)ethyl]sulfonylacetate has a molecular weight of 313.42 g/mol, XLogP of 1.54, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-(3,4-dimethylphenyl)-2-(ethylamino)ethyl]sulfonylacetate is sourced from PubChem (CID 64673783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).