2-methylsulfonyl-N-[[4-(pyridin-2-ylmethoxy)phenyl]methyl]ethanamine

C16H20N2O3S — CID 56820923

IUPAC2-methylsulfonyl-N-[[4-(pyridin-2-ylmethoxy)phenyl]methyl]ethanamine
SMILESCS(=O)(=O)CCNCc1ccc(OCc2ccccn2)cc1
InChIInChI=1S/C16H20N2O3S/c1-22(19,20)11-10-17-12-14-5-7-16(8-6-14)21-13-15-4-2-3-9-18-15/h2-9,17H,10-13H2,1H3
InChIKeyMMNIRTHFVTZSQJ-UHFFFAOYSA-N
MW320.41 g/mol
LogP1.79
Rot. Bonds8

About 2-methylsulfonyl-N-[[4-(pyridin-2-ylmethoxy)phenyl]methyl]ethanamine

2-methylsulfonyl-N-[[4-(pyridin-2-ylmethoxy)phenyl]methyl]ethanamine (PubChem CID 56820923) has the molecular formula C16H20N2O3S and a molecular weight of 320.41 g/mol. Its IUPAC name is 2-methylsulfonyl-N-[[4-(pyridin-2-ylmethoxy)phenyl]methyl]ethanamine.

Molecular Properties

Compound Name2-methylsulfonyl-N-[[4-(pyridin-2-ylmethoxy)phenyl]methyl]ethanamine
PubChem CID56820923
Molecular FormulaC16H20N2O3S
Molecular Weight320.41 g/mol
Exact Mass320.12
IUPAC Name2-methylsulfonyl-N-[[4-(pyridin-2-ylmethoxy)phenyl]methyl]ethanamine
SMILESCS(=O)(=O)CCNCc1ccc(OCc2ccccn2)cc1
InChIInChI=1S/C16H20N2O3S/c1-22(19,20)11-10-17-12-14-5-7-16(8-6-14)21-13-15-4-2-3-9-18-15/h2-9,17H,10-13H2,1H3
InChIKeyMMNIRTHFVTZSQJ-UHFFFAOYSA-N
XLogP1.79
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.41
LogP ≤ 51.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-methylsulfonyl-N-[[4-(pyridin-2-ylmethoxy)phenyl]methyl]ethanamine?
The IUPAC name of 2-methylsulfonyl-N-[[4-(pyridin-2-ylmethoxy)phenyl]methyl]ethanamine (CID 56820923) is 2-methylsulfonyl-N-[[4-(pyridin-2-ylmethoxy)phenyl]methyl]ethanamine.
What is the SMILES notation for 2-methylsulfonyl-N-[[4-(pyridin-2-ylmethoxy)phenyl]methyl]ethanamine?
The canonical SMILES for 2-methylsulfonyl-N-[[4-(pyridin-2-ylmethoxy)phenyl]methyl]ethanamine is CS(=O)(=O)CCNCc1ccc(OCc2ccccn2)cc1.
What is the InChIKey of 2-methylsulfonyl-N-[[4-(pyridin-2-ylmethoxy)phenyl]methyl]ethanamine?
The InChIKey is MMNIRTHFVTZSQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O3S/c1-22(19,20)11-10-17-12-14-5-7-16(8-6-14)21-13-15-4-2-3-9-18-15/h2-9,17H,10-13H2,1H3.
What are the key properties of 2-methylsulfonyl-N-[[4-(pyridin-2-ylmethoxy)phenyl]methyl]ethanamine?
2-methylsulfonyl-N-[[4-(pyridin-2-ylmethoxy)phenyl]methyl]ethanamine has a molecular weight of 320.41 g/mol, XLogP of 1.79, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylsulfonyl-N-[[4-(pyridin-2-ylmethoxy)phenyl]methyl]ethanamine is sourced from PubChem (CID 56820923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).