2-[4-(2,4,6-trimethylphenyl)sulfonylphenoxy]ethanamine

C17H21NO3S — CID 71562076

IUPAC2-[4-(2,4,6-trimethylphenyl)sulfonylphenoxy]ethanamine
SMILESCc1cc(C)c(S(=O)(=O)c2ccc(OCCN)cc2)c(C)c1
InChIInChI=1S/C17H21NO3S/c1-12-10-13(2)17(14(3)11-12)22(19,20)16-6-4-15(5-7-16)21-9-8-18/h4-7,10-11H,8-9,18H2,1-3H3
InChIKeyDTTCXEZADYIQPM-UHFFFAOYSA-N
MW319.43 g/mol
LogP2.78
Rot. Bonds5

About 2-[4-(2,4,6-trimethylphenyl)sulfonylphenoxy]ethanamine

2-[4-(2,4,6-trimethylphenyl)sulfonylphenoxy]ethanamine (PubChem CID 71562076) has the molecular formula C17H21NO3S and a molecular weight of 319.43 g/mol. Its IUPAC name is 2-[4-(2,4,6-trimethylphenyl)sulfonylphenoxy]ethanamine.

Molecular Properties

Compound Name2-[4-(2,4,6-trimethylphenyl)sulfonylphenoxy]ethanamine
PubChem CID71562076
Molecular FormulaC17H21NO3S
Molecular Weight319.43 g/mol
Exact Mass319.12
IUPAC Name2-[4-(2,4,6-trimethylphenyl)sulfonylphenoxy]ethanamine
SMILESCc1cc(C)c(S(=O)(=O)c2ccc(OCCN)cc2)c(C)c1
InChIInChI=1S/C17H21NO3S/c1-12-10-13(2)17(14(3)11-12)22(19,20)16-6-4-15(5-7-16)21-9-8-18/h4-7,10-11H,8-9,18H2,1-3H3
InChIKeyDTTCXEZADYIQPM-UHFFFAOYSA-N
XLogP2.78
TPSA69.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.43
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(2,4,6-trimethylphenyl)sulfonylphenoxy]ethanamine?
The IUPAC name of 2-[4-(2,4,6-trimethylphenyl)sulfonylphenoxy]ethanamine (CID 71562076) is 2-[4-(2,4,6-trimethylphenyl)sulfonylphenoxy]ethanamine.
What is the SMILES notation for 2-[4-(2,4,6-trimethylphenyl)sulfonylphenoxy]ethanamine?
The canonical SMILES for 2-[4-(2,4,6-trimethylphenyl)sulfonylphenoxy]ethanamine is Cc1cc(C)c(S(=O)(=O)c2ccc(OCCN)cc2)c(C)c1.
What is the InChIKey of 2-[4-(2,4,6-trimethylphenyl)sulfonylphenoxy]ethanamine?
The InChIKey is DTTCXEZADYIQPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21NO3S/c1-12-10-13(2)17(14(3)11-12)22(19,20)16-6-4-15(5-7-16)21-9-8-18/h4-7,10-11H,8-9,18H2,1-3H3.
What are the key properties of 2-[4-(2,4,6-trimethylphenyl)sulfonylphenoxy]ethanamine?
2-[4-(2,4,6-trimethylphenyl)sulfonylphenoxy]ethanamine has a molecular weight of 319.43 g/mol, XLogP of 2.78, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2,4,6-trimethylphenyl)sulfonylphenoxy]ethanamine is sourced from PubChem (CID 71562076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).