[2-[2-(2-methoxyphenoxy)ethylamino]-2-oxoethyl] 2-[(S)-methylsulfinyl]benzoate

C19H21NO6S — CID 11927593

IUPAC[2-[2-(2-methoxyphenoxy)ethylamino]-2-oxoethyl] 2-[(S)-methylsulfinyl]benzoate
SMILESCOc1ccccc1OCCNC(=O)COC(=O)c1ccccc1[S@](C)=O
InChIInChI=1S/C19H21NO6S/c1-24-15-8-4-5-9-16(15)25-12-11-20-18(21)13-26-19(22)14-7-3-6-10-17(14)27(2)23/h3-10H,11-13H2,1-2H3,(H,20,21)/t27-/m0/s1
InChIKeyYMXIYHDZQVHDFY-MHZLTWQESA-N
MW391.45 g/mol
LogP1.78
Rot. Bonds9

About [2-[2-(2-methoxyphenoxy)ethylamino]-2-oxoethyl] 2-[(S)-methylsulfinyl]benzoate

[2-[2-(2-methoxyphenoxy)ethylamino]-2-oxoethyl] 2-[(S)-methylsulfinyl]benzoate (PubChem CID 11927593) has the molecular formula C19H21NO6S and a molecular weight of 391.45 g/mol. Its IUPAC name is [2-[2-(2-methoxyphenoxy)ethylamino]-2-oxoethyl] 2-[(S)-methylsulfinyl]benzoate.

Molecular Properties

Compound Name[2-[2-(2-methoxyphenoxy)ethylamino]-2-oxoethyl] 2-[(S)-methylsulfinyl]benzoate
PubChem CID11927593
Molecular FormulaC19H21NO6S
Molecular Weight391.45 g/mol
Exact Mass391.11
IUPAC Name[2-[2-(2-methoxyphenoxy)ethylamino]-2-oxoethyl] 2-[(S)-methylsulfinyl]benzoate
SMILESCOc1ccccc1OCCNC(=O)COC(=O)c1ccccc1[S@](C)=O
InChIInChI=1S/C19H21NO6S/c1-24-15-8-4-5-9-16(15)25-12-11-20-18(21)13-26-19(22)14-7-3-6-10-17(14)27(2)23/h3-10H,11-13H2,1-2H3,(H,20,21)/t27-/m0/s1
InChIKeyYMXIYHDZQVHDFY-MHZLTWQESA-N
XLogP1.78
TPSA90.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.45
LogP ≤ 51.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[2-[2-(2-methoxyphenoxy)ethylamino]-2-oxoethyl] 2-chloropyridine-3-carboxylate
CID 9013762
[2-[2-(2-methoxyphenoxy)ethylamino]-2-oxoethyl] 4-methylbenzoate
CID 9018182
[2-[2-(2-methoxyphenoxy)ethylamino]-2-oxoethyl] 2-amino-5-chlorobenzoate
CID 8806743
[2-[2-(2-methoxyphenoxy)ethylamino]-2-oxoethyl] 2-methoxy-4-methylsulfanylbenzoate
CID 9200733
[2-[2-(2-methoxyphenoxy)ethylamino]-2-oxoethyl] 2,4,6-trimethylbenzoate
CID 8807895
[2-oxo-2-(3-phenylsulfanylpropylamino)ethyl] 2-[(R)-methylsulfinyl]benzoate
CID 11927602
[2-oxo-2-(2-phenoxyethylamino)ethyl] 2-hydroxy-3-methoxybenzoate
CID 18193579
[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 2-[(R)-methylsulfinyl]benzoate
CID 11927108
[2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 2-[(R)-methylsulfinyl]benzoate
CID 11926869
2-(2-ethylphenoxy)-N-[2-(2-methoxyphenoxy)ethyl]acetamide
CID 44669949
[2-oxo-2-[2-(4-propan-2-ylphenyl)ethylamino]ethyl] 2-[(R)-methylsulfinyl]benzoate
CID 11927617
2-(2-ethoxyphenoxy)-N-[2-(2-methoxyphenoxy)ethyl]acetamide
CID 8961000

Frequently Asked Questions

What is the IUPAC name of [2-[2-(2-methoxyphenoxy)ethylamino]-2-oxoethyl] 2-[(S)-methylsulfinyl]benzoate?
The IUPAC name of [2-[2-(2-methoxyphenoxy)ethylamino]-2-oxoethyl] 2-[(S)-methylsulfinyl]benzoate (CID 11927593) is [2-[2-(2-methoxyphenoxy)ethylamino]-2-oxoethyl] 2-[(S)-methylsulfinyl]benzoate.
What is the SMILES notation for [2-[2-(2-methoxyphenoxy)ethylamino]-2-oxoethyl] 2-[(S)-methylsulfinyl]benzoate?
The canonical SMILES for [2-[2-(2-methoxyphenoxy)ethylamino]-2-oxoethyl] 2-[(S)-methylsulfinyl]benzoate is COc1ccccc1OCCNC(=O)COC(=O)c1ccccc1[S@](C)=O.
What is the InChIKey of [2-[2-(2-methoxyphenoxy)ethylamino]-2-oxoethyl] 2-[(S)-methylsulfinyl]benzoate?
The InChIKey is YMXIYHDZQVHDFY-MHZLTWQESA-N. The full InChI is InChI=1S/C19H21NO6S/c1-24-15-8-4-5-9-16(15)25-12-11-20-18(21)13-26-19(22)14-7-3-6-10-17(14)27(2)23/h3-10H,11-13H2,1-2H3,(H,20,21)/t27-/m0/s1.
What are the key properties of [2-[2-(2-methoxyphenoxy)ethylamino]-2-oxoethyl] 2-[(S)-methylsulfinyl]benzoate?
[2-[2-(2-methoxyphenoxy)ethylamino]-2-oxoethyl] 2-[(S)-methylsulfinyl]benzoate has a molecular weight of 391.45 g/mol, XLogP of 1.78, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-(2-methoxyphenoxy)ethylamino]-2-oxoethyl] 2-[(S)-methylsulfinyl]benzoate is sourced from PubChem (CID 11927593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).