2-(2,6-dimethoxyphenoxy)-N-[[(2R,4S)-4-oxo-2,3-dihydro-1,4λ4-benzoxathiin-2-yl]methyl]ethanamine

C19H23NO5S — CID 71450986

IUPAC2-(2,6-dimethoxyphenoxy)-N-[[(2R,4S)-4-oxo-2,3-dihydro-1,4λ4-benzoxathiin-2-yl]methyl]ethanamine
SMILESCOc1cccc(OC)c1OCCNC[C@@H]1C[S@](=O)c2ccccc2O1
InChIInChI=1S/C19H23NO5S/c1-22-16-7-5-8-17(23-2)19(16)24-11-10-20-12-14-13-26(21)18-9-4-3-6-15(18)25-14/h3-9,14,20H,10-13H2,1-2H3/t14-,26+/m1/s1
InChIKeyMGSNEVZKZMAVOH-PTFIGZPYSA-N
MW377.46 g/mol
LogP2.24
Rot. Bonds8

About 2-(2,6-dimethoxyphenoxy)-N-[[(2R,4S)-4-oxo-2,3-dihydro-1,4λ4-benzoxathiin-2-yl]methyl]ethanamine

2-(2,6-dimethoxyphenoxy)-N-[[(2R,4S)-4-oxo-2,3-dihydro-1,4λ4-benzoxathiin-2-yl]methyl]ethanamine (PubChem CID 71450986) has the molecular formula C19H23NO5S and a molecular weight of 377.46 g/mol. Its IUPAC name is 2-(2,6-dimethoxyphenoxy)-N-[[(2R,4S)-4-oxo-2,3-dihydro-1,4λ4-benzoxathiin-2-yl]methyl]ethanamine.

Molecular Properties

Compound Name2-(2,6-dimethoxyphenoxy)-N-[[(2R,4S)-4-oxo-2,3-dihydro-1,4λ4-benzoxathiin-2-yl]methyl]ethanamine
PubChem CID71450986
Molecular FormulaC19H23NO5S
Molecular Weight377.46 g/mol
Exact Mass377.13
IUPAC Name2-(2,6-dimethoxyphenoxy)-N-[[(2R,4S)-4-oxo-2,3-dihydro-1,4λ4-benzoxathiin-2-yl]methyl]ethanamine
SMILESCOc1cccc(OC)c1OCCNC[C@@H]1C[S@](=O)c2ccccc2O1
InChIInChI=1S/C19H23NO5S/c1-22-16-7-5-8-17(23-2)19(16)24-11-10-20-12-14-13-26(21)18-9-4-3-6-15(18)25-14/h3-9,14,20H,10-13H2,1-2H3/t14-,26+/m1/s1
InChIKeyMGSNEVZKZMAVOH-PTFIGZPYSA-N
XLogP2.24
TPSA66.02 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.46
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-(2,6-dimethoxyphenoxy)-N-[[(2R,4S)-4-oxo-2,3-dihydro-1,4λ4-benzoxathiin-2-yl]methyl]ethanamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

WB 4101
CID 5685
Benoxathian hydrochloride
CID 10386130
N-(2-(2,6-Dimethoxyphenoxy)ethyl)-2,3-dihydro-1,4-benzoxathiin-2-methanamine
CID 2325
1,4-Benzodioxin-2-methanamine, N-(2-(2,6-dimethoxyphenoxy)ethyl)-2,3-dihydro-, hydrochloride (1:1)
CID 11957505
(7-Benzenesulfonyl-2,3-dihydro-benzo[1,4]dioxin-2(R)-ylmethyl)-methyl-amine
CID 11652654
Lopac-B-016
CID 6603726
N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-(2,6-dimethoxyphenoxy)ethanamine
CID 13305910
[(S)-1-(2,3-Dihydro-benzo[1,4]oxathiin-2-yl)methyl]-[2-(2,6-dimethoxy-phenoxy)-ethyl]-amine
CID 44390739
N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-(2,6-dimethoxyphenoxy)ethanamine;hydrochloride
CID 49797184
N-[2-(2,6-dimethoxyphenyl)sulfanylethyl]-2-(2-phenylmethoxyphenoxy)ethanamine
CID 52947579
2-(2,6-dimethoxyphenoxy)-N-[[(3S)-5-methoxy-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]ethanamine;hydrochloride
CID 71449517
Tocris-0946
CID 6603808

Frequently Asked Questions

What is the IUPAC name of 2-(2,6-dimethoxyphenoxy)-N-[[(2R,4S)-4-oxo-2,3-dihydro-1,4λ4-benzoxathiin-2-yl]methyl]ethanamine?
The IUPAC name of 2-(2,6-dimethoxyphenoxy)-N-[[(2R,4S)-4-oxo-2,3-dihydro-1,4λ4-benzoxathiin-2-yl]methyl]ethanamine (CID 71450986) is 2-(2,6-dimethoxyphenoxy)-N-[[(2R,4S)-4-oxo-2,3-dihydro-1,4λ4-benzoxathiin-2-yl]methyl]ethanamine.
What is the SMILES notation for 2-(2,6-dimethoxyphenoxy)-N-[[(2R,4S)-4-oxo-2,3-dihydro-1,4λ4-benzoxathiin-2-yl]methyl]ethanamine?
The canonical SMILES for 2-(2,6-dimethoxyphenoxy)-N-[[(2R,4S)-4-oxo-2,3-dihydro-1,4λ4-benzoxathiin-2-yl]methyl]ethanamine is COc1cccc(OC)c1OCCNC[C@@H]1C[S@](=O)c2ccccc2O1.
What is the InChIKey of 2-(2,6-dimethoxyphenoxy)-N-[[(2R,4S)-4-oxo-2,3-dihydro-1,4λ4-benzoxathiin-2-yl]methyl]ethanamine?
The InChIKey is MGSNEVZKZMAVOH-PTFIGZPYSA-N. The full InChI is InChI=1S/C19H23NO5S/c1-22-16-7-5-8-17(23-2)19(16)24-11-10-20-12-14-13-26(21)18-9-4-3-6-15(18)25-14/h3-9,14,20H,10-13H2,1-2H3/t14-,26+/m1/s1.
What are the key properties of 2-(2,6-dimethoxyphenoxy)-N-[[(2R,4S)-4-oxo-2,3-dihydro-1,4λ4-benzoxathiin-2-yl]methyl]ethanamine?
2-(2,6-dimethoxyphenoxy)-N-[[(2R,4S)-4-oxo-2,3-dihydro-1,4λ4-benzoxathiin-2-yl]methyl]ethanamine has a molecular weight of 377.46 g/mol, XLogP of 2.24, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,6-dimethoxyphenoxy)-N-[[(2R,4S)-4-oxo-2,3-dihydro-1,4λ4-benzoxathiin-2-yl]methyl]ethanamine is sourced from PubChem (CID 71450986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).