methyl 3-[2-(2-methoxyphenyl)-2-(methylamino)ethyl]sulfonylpropanoate

C14H21NO5S — CID 64676345

IUPACmethyl 3-[2-(2-methoxyphenyl)-2-(methylamino)ethyl]sulfonylpropanoate
SMILESCNC(CS(=O)(=O)CCC(=O)OC)c1ccccc1OC
InChIInChI=1S/C14H21NO5S/c1-15-12(11-6-4-5-7-13(11)19-2)10-21(17,18)9-8-14(16)20-3/h4-7,12,15H,8-10H2,1-3H3
InChIKeyBAHNXHVMDIXVJE-UHFFFAOYSA-N
MW315.39 g/mol
LogP0.93
Rot. Bonds8

About methyl 3-[2-(2-methoxyphenyl)-2-(methylamino)ethyl]sulfonylpropanoate

methyl 3-[2-(2-methoxyphenyl)-2-(methylamino)ethyl]sulfonylpropanoate (PubChem CID 64676345) has the molecular formula C14H21NO5S and a molecular weight of 315.39 g/mol. Its IUPAC name is methyl 3-[2-(2-methoxyphenyl)-2-(methylamino)ethyl]sulfonylpropanoate.

Molecular Properties

Compound Namemethyl 3-[2-(2-methoxyphenyl)-2-(methylamino)ethyl]sulfonylpropanoate
PubChem CID64676345
Molecular FormulaC14H21NO5S
Molecular Weight315.39 g/mol
Exact Mass315.11
IUPAC Namemethyl 3-[2-(2-methoxyphenyl)-2-(methylamino)ethyl]sulfonylpropanoate
SMILESCNC(CS(=O)(=O)CCC(=O)OC)c1ccccc1OC
InChIInChI=1S/C14H21NO5S/c1-15-12(11-6-4-5-7-13(11)19-2)10-21(17,18)9-8-14(16)20-3/h4-7,12,15H,8-10H2,1-3H3
InChIKeyBAHNXHVMDIXVJE-UHFFFAOYSA-N
XLogP0.93
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.39
LogP ≤ 50.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

4-(2-methoxyphenyl)-4-(methylamino)butanoic acid
CID 112517908
methyl 3-[2-amino-2-(2-methoxy-5-methylphenyl)ethyl]sulfonylpropanoate
CID 64675155
N-ethyl-1-(2-methoxyphenyl)-2-(3-methoxypropylsulfonyl)ethanamine
CID 64675860
3-[1-(2-methoxyphenyl)propylsulfamoyl]propanoic acid
CID 43709145
1-(2-ethoxyphenyl)-N-methyl-2-methylsulfonylethanamine
CID 62786081
ethyl 2-[2-(methylamino)-2-(2-methylphenyl)ethyl]sulfonylacetate
CID 64675181
1-(2-methoxyphenyl)-N-methylhexan-1-amine
CID 62608289
1-(2-methoxyphenyl)-N-methyl-2-(2-methyloxolan-3-yl)sulfonylethanamine
CID 107758131
methyl 2-[2-(4-methoxyphenyl)-2-(methylamino)ethyl]sulfonylacetate
CID 64676552
methyl 4-[[(1R)-1-(2-methoxyphenyl)ethyl]amino]butanoate
CID 81388086
1-(2-methoxyphenyl)-N-methyl-2-thiophen-2-ylsulfinylethanamine
CID 64651150
methyl 3-ethylsulfonylpropanoate
CID 19377555

Frequently Asked Questions

What is the IUPAC name of methyl 3-[2-(2-methoxyphenyl)-2-(methylamino)ethyl]sulfonylpropanoate?
The IUPAC name of methyl 3-[2-(2-methoxyphenyl)-2-(methylamino)ethyl]sulfonylpropanoate (CID 64676345) is methyl 3-[2-(2-methoxyphenyl)-2-(methylamino)ethyl]sulfonylpropanoate.
What is the SMILES notation for methyl 3-[2-(2-methoxyphenyl)-2-(methylamino)ethyl]sulfonylpropanoate?
The canonical SMILES for methyl 3-[2-(2-methoxyphenyl)-2-(methylamino)ethyl]sulfonylpropanoate is CNC(CS(=O)(=O)CCC(=O)OC)c1ccccc1OC.
What is the InChIKey of methyl 3-[2-(2-methoxyphenyl)-2-(methylamino)ethyl]sulfonylpropanoate?
The InChIKey is BAHNXHVMDIXVJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO5S/c1-15-12(11-6-4-5-7-13(11)19-2)10-21(17,18)9-8-14(16)20-3/h4-7,12,15H,8-10H2,1-3H3.
What are the key properties of methyl 3-[2-(2-methoxyphenyl)-2-(methylamino)ethyl]sulfonylpropanoate?
methyl 3-[2-(2-methoxyphenyl)-2-(methylamino)ethyl]sulfonylpropanoate has a molecular weight of 315.39 g/mol, XLogP of 0.93, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[2-(2-methoxyphenyl)-2-(methylamino)ethyl]sulfonylpropanoate is sourced from PubChem (CID 64676345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).