[2-(2-methoxyethylamino)-2-oxoethyl] 3-[(4-chlorophenyl)sulfanylmethyl]benzoate

C19H20ClNO4S — CID 7790646

IUPAC[2-(2-methoxyethylamino)-2-oxoethyl] 3-[(4-chlorophenyl)sulfanylmethyl]benzoate
SMILESCOCCNC(=O)COC(=O)c1cccc(CSc2ccc(Cl)cc2)c1
InChIInChI=1S/C19H20ClNO4S/c1-24-10-9-21-18(22)12-25-19(23)15-4-2-3-14(11-15)13-26-17-7-5-16(20)6-8-17/h2-8,11H,9-10,12-13H2,1H3,(H,21,22)
InChIKeyRZVWKKINWZNYLQ-UHFFFAOYSA-N
MW393.89 g/mol
LogP3.55
Rot. Bonds9

About [2-(2-methoxyethylamino)-2-oxoethyl] 3-[(4-chlorophenyl)sulfanylmethyl]benzoate

[2-(2-methoxyethylamino)-2-oxoethyl] 3-[(4-chlorophenyl)sulfanylmethyl]benzoate (PubChem CID 7790646) has the molecular formula C19H20ClNO4S and a molecular weight of 393.89 g/mol. Its IUPAC name is [2-(2-methoxyethylamino)-2-oxoethyl] 3-[(4-chlorophenyl)sulfanylmethyl]benzoate.

Molecular Properties

Compound Name[2-(2-methoxyethylamino)-2-oxoethyl] 3-[(4-chlorophenyl)sulfanylmethyl]benzoate
PubChem CID7790646
Molecular FormulaC19H20ClNO4S
Molecular Weight393.89 g/mol
Exact Mass393.08
IUPAC Name[2-(2-methoxyethylamino)-2-oxoethyl] 3-[(4-chlorophenyl)sulfanylmethyl]benzoate
SMILESCOCCNC(=O)COC(=O)c1cccc(CSc2ccc(Cl)cc2)c1
InChIInChI=1S/C19H20ClNO4S/c1-24-10-9-21-18(22)12-25-19(23)15-4-2-3-14(11-15)13-26-17-7-5-16(20)6-8-17/h2-8,11H,9-10,12-13H2,1H3,(H,21,22)
InChIKeyRZVWKKINWZNYLQ-UHFFFAOYSA-N
XLogP3.55
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.89
LogP ≤ 53.55
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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Related Compounds

[2-oxo-2-(2-phenylsulfanylethylamino)ethyl] 3-(methoxymethyl)benzoate
CID 18197193
[2-(butylamino)-2-oxoethyl] 4-[(4-chlorophenyl)sulfanylmethyl]benzoate
CID 2416355
[2-(3-methylbutylamino)-2-oxoethyl] 4-[(4-chlorophenyl)sulfanylmethyl]benzoate
CID 7841095
[2-[(2-methoxy-2-oxoethyl)amino]-2-oxoethyl] 4-[(4-chlorophenyl)sulfanylmethyl]benzoate
CID 8815875
[2-(2-methoxyethylamino)-2-oxoethyl] 3-(dimethylamino)benzoate
CID 2518580
[(2R)-1-amino-1-oxopropan-2-yl] 3-[(4-chlorophenyl)sulfanylmethyl]benzoate
CID 7790658
[2-[2-(4-chlorophenyl)sulfanylethylamino]-2-oxoethyl] 2,6-dimethoxybenzoate
CID 8872357
[2-[2-(4-chlorophenyl)ethylamino]-2-oxoethyl] 3-(methylsulfonylmethyl)benzoate
CID 8836975
[2-[2-(4-chlorophenoxy)ethylamino]-2-oxoethyl] 3-methylbenzoate
CID 9290573
[(2S)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] 3-[(4-chlorophenyl)sulfanylmethyl]benzoate
CID 7790661
[2-[2-(4-chlorophenyl)sulfanylethylamino]-2-oxoethyl] 4-methyl-3-nitrobenzoate
CID 7629838
[2-oxo-2-(2-phenylethylamino)ethyl] 3-(methoxymethyl)benzoate
CID 9064756

Frequently Asked Questions

What is the IUPAC name of [2-(2-methoxyethylamino)-2-oxoethyl] 3-[(4-chlorophenyl)sulfanylmethyl]benzoate?
The IUPAC name of [2-(2-methoxyethylamino)-2-oxoethyl] 3-[(4-chlorophenyl)sulfanylmethyl]benzoate (CID 7790646) is [2-(2-methoxyethylamino)-2-oxoethyl] 3-[(4-chlorophenyl)sulfanylmethyl]benzoate.
What is the SMILES notation for [2-(2-methoxyethylamino)-2-oxoethyl] 3-[(4-chlorophenyl)sulfanylmethyl]benzoate?
The canonical SMILES for [2-(2-methoxyethylamino)-2-oxoethyl] 3-[(4-chlorophenyl)sulfanylmethyl]benzoate is COCCNC(=O)COC(=O)c1cccc(CSc2ccc(Cl)cc2)c1.
What is the InChIKey of [2-(2-methoxyethylamino)-2-oxoethyl] 3-[(4-chlorophenyl)sulfanylmethyl]benzoate?
The InChIKey is RZVWKKINWZNYLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20ClNO4S/c1-24-10-9-21-18(22)12-25-19(23)15-4-2-3-14(11-15)13-26-17-7-5-16(20)6-8-17/h2-8,11H,9-10,12-13H2,1H3,(H,21,22).
What are the key properties of [2-(2-methoxyethylamino)-2-oxoethyl] 3-[(4-chlorophenyl)sulfanylmethyl]benzoate?
[2-(2-methoxyethylamino)-2-oxoethyl] 3-[(4-chlorophenyl)sulfanylmethyl]benzoate has a molecular weight of 393.89 g/mol, XLogP of 3.55, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-methoxyethylamino)-2-oxoethyl] 3-[(4-chlorophenyl)sulfanylmethyl]benzoate is sourced from PubChem (CID 7790646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).