[2-[(2-methoxy-2-oxoethyl)amino]-2-oxoethyl] 4-[(4-chlorophenyl)sulfanylmethyl]benzoate

C19H18ClNO5S — CID 8815875

IUPAC[2-[(2-methoxy-2-oxoethyl)amino]-2-oxoethyl] 4-[(4-chlorophenyl)sulfanylmethyl]benzoate
SMILESCOC(=O)CNC(=O)COC(=O)c1ccc(CSc2ccc(Cl)cc2)cc1
InChIInChI=1S/C19H18ClNO5S/c1-25-18(23)10-21-17(22)11-26-19(24)14-4-2-13(3-5-14)12-27-16-8-6-15(20)7-9-16/h2-9H,10-12H2,1H3,(H,21,22)
InChIKeyCYCYCBXAJIWPGF-UHFFFAOYSA-N
MW407.88 g/mol
LogP3.08
Rot. Bonds8

About [2-[(2-methoxy-2-oxoethyl)amino]-2-oxoethyl] 4-[(4-chlorophenyl)sulfanylmethyl]benzoate

[2-[(2-methoxy-2-oxoethyl)amino]-2-oxoethyl] 4-[(4-chlorophenyl)sulfanylmethyl]benzoate (PubChem CID 8815875) has the molecular formula C19H18ClNO5S and a molecular weight of 407.88 g/mol. Its IUPAC name is [2-[(2-methoxy-2-oxoethyl)amino]-2-oxoethyl] 4-[(4-chlorophenyl)sulfanylmethyl]benzoate.

Molecular Properties

Compound Name[2-[(2-methoxy-2-oxoethyl)amino]-2-oxoethyl] 4-[(4-chlorophenyl)sulfanylmethyl]benzoate
PubChem CID8815875
Molecular FormulaC19H18ClNO5S
Molecular Weight407.88 g/mol
Exact Mass407.06
IUPAC Name[2-[(2-methoxy-2-oxoethyl)amino]-2-oxoethyl] 4-[(4-chlorophenyl)sulfanylmethyl]benzoate
SMILESCOC(=O)CNC(=O)COC(=O)c1ccc(CSc2ccc(Cl)cc2)cc1
InChIInChI=1S/C19H18ClNO5S/c1-25-18(23)10-21-17(22)11-26-19(24)14-4-2-13(3-5-14)12-27-16-8-6-15(20)7-9-16/h2-9H,10-12H2,1H3,(H,21,22)
InChIKeyCYCYCBXAJIWPGF-UHFFFAOYSA-N
XLogP3.08
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.88
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [2-[(2-methoxy-2-oxoethyl)amino]-2-oxoethyl] 4-[(4-chlorophenyl)sulfanylmethyl]benzoate with MolForge

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Related Compounds

[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 4-[(4-chlorophenyl)sulfanylmethyl]benzoate
CID 2469053
[2-(butylamino)-2-oxoethyl] 4-[(4-chlorophenyl)sulfanylmethyl]benzoate
CID 2416355
[2-(3-methylbutylamino)-2-oxoethyl] 4-[(4-chlorophenyl)sulfanylmethyl]benzoate
CID 7841095
[2-[[(2R)-3-methylbutan-2-yl]amino]-2-oxoethyl] 4-[(4-chlorophenyl)sulfanylmethyl]benzoate
CID 7841089
[2-(2,4-dichloroanilino)-2-oxoethyl] 4-[(4-chlorophenyl)sulfanylmethyl]benzoate
CID 4854090
[2-(cyclopropylcarbamoylamino)-2-oxoethyl] 4-[(4-chlorophenyl)sulfanylmethyl]benzoate
CID 8815839
[2-[(2-methoxy-2-oxoethyl)amino]-2-oxoethyl] 4-methoxybenzoate
CID 2406119
methyl 2-[[2-[(4-chlorophenyl)methylsulfanyl]acetyl]amino]acetate
CID 8552014
[2-(2-methoxyethylamino)-2-oxoethyl] 3-[(4-chlorophenyl)sulfanylmethyl]benzoate
CID 7790646
methyl 2-[[2-(4-chlorophenyl)acetyl]amino]acetate
CID 27682247
[2-[benzyl(methyl)amino]-2-oxoethyl] 4-[(4-chlorophenyl)sulfanylmethyl]benzoate
CID 2119073
[2-oxo-2-(3-sulfamoylanilino)ethyl] 4-[(4-chlorophenyl)sulfanylmethyl]benzoate
CID 42120073

Frequently Asked Questions

What is the IUPAC name of [2-[(2-methoxy-2-oxoethyl)amino]-2-oxoethyl] 4-[(4-chlorophenyl)sulfanylmethyl]benzoate?
The IUPAC name of [2-[(2-methoxy-2-oxoethyl)amino]-2-oxoethyl] 4-[(4-chlorophenyl)sulfanylmethyl]benzoate (CID 8815875) is [2-[(2-methoxy-2-oxoethyl)amino]-2-oxoethyl] 4-[(4-chlorophenyl)sulfanylmethyl]benzoate.
What is the SMILES notation for [2-[(2-methoxy-2-oxoethyl)amino]-2-oxoethyl] 4-[(4-chlorophenyl)sulfanylmethyl]benzoate?
The canonical SMILES for [2-[(2-methoxy-2-oxoethyl)amino]-2-oxoethyl] 4-[(4-chlorophenyl)sulfanylmethyl]benzoate is COC(=O)CNC(=O)COC(=O)c1ccc(CSc2ccc(Cl)cc2)cc1.
What is the InChIKey of [2-[(2-methoxy-2-oxoethyl)amino]-2-oxoethyl] 4-[(4-chlorophenyl)sulfanylmethyl]benzoate?
The InChIKey is CYCYCBXAJIWPGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18ClNO5S/c1-25-18(23)10-21-17(22)11-26-19(24)14-4-2-13(3-5-14)12-27-16-8-6-15(20)7-9-16/h2-9H,10-12H2,1H3,(H,21,22).
What are the key properties of [2-[(2-methoxy-2-oxoethyl)amino]-2-oxoethyl] 4-[(4-chlorophenyl)sulfanylmethyl]benzoate?
[2-[(2-methoxy-2-oxoethyl)amino]-2-oxoethyl] 4-[(4-chlorophenyl)sulfanylmethyl]benzoate has a molecular weight of 407.88 g/mol, XLogP of 3.08, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(2-methoxy-2-oxoethyl)amino]-2-oxoethyl] 4-[(4-chlorophenyl)sulfanylmethyl]benzoate is sourced from PubChem (CID 8815875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).