2-methoxy-N-[(4-methylsulfonylphenyl)methyl]-N-(thiophen-2-ylmethyl)ethanamine

C16H21NO3S2 — CID 46991210

IUPAC2-methoxy-N-[(4-methylsulfonylphenyl)methyl]-N-(thiophen-2-ylmethyl)ethanamine
SMILESCOCCN(Cc1ccc(S(C)(=O)=O)cc1)Cc1cccs1
InChIInChI=1S/C16H21NO3S2/c1-20-10-9-17(13-15-4-3-11-21-15)12-14-5-7-16(8-6-14)22(2,18)19/h3-8,11H,9-10,12-13H2,1-2H3
InChIKeyJQROTXLTHNFFML-UHFFFAOYSA-N
MW339.48 g/mol
LogP2.80
Rot. Bonds8

About 2-methoxy-N-[(4-methylsulfonylphenyl)methyl]-N-(thiophen-2-ylmethyl)ethanamine

2-methoxy-N-[(4-methylsulfonylphenyl)methyl]-N-(thiophen-2-ylmethyl)ethanamine (PubChem CID 46991210) has the molecular formula C16H21NO3S2 and a molecular weight of 339.48 g/mol. Its IUPAC name is 2-methoxy-N-[(4-methylsulfonylphenyl)methyl]-N-(thiophen-2-ylmethyl)ethanamine.

Molecular Properties

Compound Name2-methoxy-N-[(4-methylsulfonylphenyl)methyl]-N-(thiophen-2-ylmethyl)ethanamine
PubChem CID46991210
Molecular FormulaC16H21NO3S2
Molecular Weight339.48 g/mol
Exact Mass339.10
IUPAC Name2-methoxy-N-[(4-methylsulfonylphenyl)methyl]-N-(thiophen-2-ylmethyl)ethanamine
SMILESCOCCN(Cc1ccc(S(C)(=O)=O)cc1)Cc1cccs1
InChIInChI=1S/C16H21NO3S2/c1-20-10-9-17(13-15-4-3-11-21-15)12-14-5-7-16(8-6-14)22(2,18)19/h3-8,11H,9-10,12-13H2,1-2H3
InChIKeyJQROTXLTHNFFML-UHFFFAOYSA-N
XLogP2.80
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.48
LogP ≤ 52.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-methoxy-N-[(4-methylsulfonylphenyl)methyl]-N-(thiophen-2-ylmethyl)ethanamine?
The IUPAC name of 2-methoxy-N-[(4-methylsulfonylphenyl)methyl]-N-(thiophen-2-ylmethyl)ethanamine (CID 46991210) is 2-methoxy-N-[(4-methylsulfonylphenyl)methyl]-N-(thiophen-2-ylmethyl)ethanamine.
What is the SMILES notation for 2-methoxy-N-[(4-methylsulfonylphenyl)methyl]-N-(thiophen-2-ylmethyl)ethanamine?
The canonical SMILES for 2-methoxy-N-[(4-methylsulfonylphenyl)methyl]-N-(thiophen-2-ylmethyl)ethanamine is COCCN(Cc1ccc(S(C)(=O)=O)cc1)Cc1cccs1.
What is the InChIKey of 2-methoxy-N-[(4-methylsulfonylphenyl)methyl]-N-(thiophen-2-ylmethyl)ethanamine?
The InChIKey is JQROTXLTHNFFML-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO3S2/c1-20-10-9-17(13-15-4-3-11-21-15)12-14-5-7-16(8-6-14)22(2,18)19/h3-8,11H,9-10,12-13H2,1-2H3.
What are the key properties of 2-methoxy-N-[(4-methylsulfonylphenyl)methyl]-N-(thiophen-2-ylmethyl)ethanamine?
2-methoxy-N-[(4-methylsulfonylphenyl)methyl]-N-(thiophen-2-ylmethyl)ethanamine has a molecular weight of 339.48 g/mol, XLogP of 2.80, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-N-[(4-methylsulfonylphenyl)methyl]-N-(thiophen-2-ylmethyl)ethanamine is sourced from PubChem (CID 46991210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).