ethyl 2-[2-(methylamino)-2-(2-methylphenyl)ethyl]sulfonylacetate

C14H21NO4S — CID 64675181

IUPACethyl 2-[2-(methylamino)-2-(2-methylphenyl)ethyl]sulfonylacetate
SMILESCCOC(=O)CS(=O)(=O)CC(NC)c1ccccc1C
InChIInChI=1S/C14H21NO4S/c1-4-19-14(16)10-20(17,18)9-13(15-3)12-8-6-5-7-11(12)2/h5-8,13,15H,4,9-10H2,1-3H3
InChIKeyBHXOKVLAISJUQX-UHFFFAOYSA-N
MW299.39 g/mol
LogP1.23
Rot. Bonds7

About ethyl 2-[2-(methylamino)-2-(2-methylphenyl)ethyl]sulfonylacetate

ethyl 2-[2-(methylamino)-2-(2-methylphenyl)ethyl]sulfonylacetate (PubChem CID 64675181) has the molecular formula C14H21NO4S and a molecular weight of 299.39 g/mol. Its IUPAC name is ethyl 2-[2-(methylamino)-2-(2-methylphenyl)ethyl]sulfonylacetate.

Molecular Properties

Compound Nameethyl 2-[2-(methylamino)-2-(2-methylphenyl)ethyl]sulfonylacetate
PubChem CID64675181
Molecular FormulaC14H21NO4S
Molecular Weight299.39 g/mol
Exact Mass299.12
IUPAC Nameethyl 2-[2-(methylamino)-2-(2-methylphenyl)ethyl]sulfonylacetate
SMILESCCOC(=O)CS(=O)(=O)CC(NC)c1ccccc1C
InChIInChI=1S/C14H21NO4S/c1-4-19-14(16)10-20(17,18)9-13(15-3)12-8-6-5-7-11(12)2/h5-8,13,15H,4,9-10H2,1-3H3
InChIKeyBHXOKVLAISJUQX-UHFFFAOYSA-N
XLogP1.23
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.39
LogP ≤ 51.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 3-(dimethylamino)-3-(2-methylphenyl)propanoate
CID 64540717
3-(methylamino)-3-(2-methylphenyl)propanoic acid
CID 65236485
ethyl 2-[(2S)-2-hydroxy-2-(4-phenylphenyl)ethyl]sulfonylacetate
CID 135065748
ethyl 2-(2-methylphenyl)sulfonylacetate
CID 60891426
methyl 3-[2-(2-methoxyphenyl)-2-(methylamino)ethyl]sulfonylpropanoate
CID 64676345
ethyl 3-(methylamino)-3-quinolin-8-ylpropanoate
CID 65236794
ethyl 2-[[cyano-(2-methylphenyl)methyl]amino]acetate
CID 112500735
2-(3-ethoxyphenoxy)-N-methyl-1-(2-methylphenyl)ethanamine
CID 62335577
1-(2,5-dimethylphenyl)-N-methyl-2-propylsulfonylethanamine
CID 64644928
methyl 2-[2-(4-methoxyphenyl)-2-(methylamino)ethyl]sulfonylacetate
CID 64676552
ethyl 2-[[2-(1-hydroxyethyl)phenyl]sulfamoyl]acetate
CID 61457351
methyl 3-[2-(methylamino)-2-(2-methylphenyl)ethyl]sulfanylpropanoate
CID 64613723

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-(methylamino)-2-(2-methylphenyl)ethyl]sulfonylacetate?
The IUPAC name of ethyl 2-[2-(methylamino)-2-(2-methylphenyl)ethyl]sulfonylacetate (CID 64675181) is ethyl 2-[2-(methylamino)-2-(2-methylphenyl)ethyl]sulfonylacetate.
What is the SMILES notation for ethyl 2-[2-(methylamino)-2-(2-methylphenyl)ethyl]sulfonylacetate?
The canonical SMILES for ethyl 2-[2-(methylamino)-2-(2-methylphenyl)ethyl]sulfonylacetate is CCOC(=O)CS(=O)(=O)CC(NC)c1ccccc1C.
What is the InChIKey of ethyl 2-[2-(methylamino)-2-(2-methylphenyl)ethyl]sulfonylacetate?
The InChIKey is BHXOKVLAISJUQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO4S/c1-4-19-14(16)10-20(17,18)9-13(15-3)12-8-6-5-7-11(12)2/h5-8,13,15H,4,9-10H2,1-3H3.
What are the key properties of ethyl 2-[2-(methylamino)-2-(2-methylphenyl)ethyl]sulfonylacetate?
ethyl 2-[2-(methylamino)-2-(2-methylphenyl)ethyl]sulfonylacetate has a molecular weight of 299.39 g/mol, XLogP of 1.23, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-(methylamino)-2-(2-methylphenyl)ethyl]sulfonylacetate is sourced from PubChem (CID 64675181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).