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

C24H22ClNO3S — CID 2119073

IUPAC[2-[benzyl(methyl)amino]-2-oxoethyl] 4-[(4-chlorophenyl)sulfanylmethyl]benzoate
SMILESCN(Cc1ccccc1)C(=O)COC(=O)c1ccc(CSc2ccc(Cl)cc2)cc1
InChIInChI=1S/C24H22ClNO3S/c1-26(15-18-5-3-2-4-6-18)23(27)16-29-24(28)20-9-7-19(8-10-20)17-30-22-13-11-21(25)12-14-22/h2-14H,15-17H2,1H3
InChIKeyUVYKZLOSTYHRIA-UHFFFAOYSA-N
MW439.96 g/mol
LogP5.45
Rot. Bonds8

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

[2-[benzyl(methyl)amino]-2-oxoethyl] 4-[(4-chlorophenyl)sulfanylmethyl]benzoate (PubChem CID 2119073) has the molecular formula C24H22ClNO3S and a molecular weight of 439.96 g/mol. Its IUPAC name is [2-[benzyl(methyl)amino]-2-oxoethyl] 4-[(4-chlorophenyl)sulfanylmethyl]benzoate.

Molecular Properties

Compound Name[2-[benzyl(methyl)amino]-2-oxoethyl] 4-[(4-chlorophenyl)sulfanylmethyl]benzoate
PubChem CID2119073
Molecular FormulaC24H22ClNO3S
Molecular Weight439.96 g/mol
Exact Mass439.10
IUPAC Name[2-[benzyl(methyl)amino]-2-oxoethyl] 4-[(4-chlorophenyl)sulfanylmethyl]benzoate
SMILESCN(Cc1ccccc1)C(=O)COC(=O)c1ccc(CSc2ccc(Cl)cc2)cc1
InChIInChI=1S/C24H22ClNO3S/c1-26(15-18-5-3-2-4-6-18)23(27)16-29-24(28)20-9-7-19(8-10-20)17-30-22-13-11-21(25)12-14-22/h2-14H,15-17H2,1H3
InChIKeyUVYKZLOSTYHRIA-UHFFFAOYSA-N
XLogP5.45
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.96
LogP ≤ 55.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-[(4-chlorophenyl)sulfanylmethyl]-N-methyl-N-[(4-methylphenyl)methyl]benzamide
CID 7958609
[2-[(4-fluorophenyl)methyl-methylamino]-2-oxoethyl] 4-benzoylbenzoate
CID 7203975
[2-[benzyl(methyl)amino]-2-oxoethyl] 4-(2-amino-2-oxoethoxy)benzoate
CID 8678279
[2-[benzyl(methyl)amino]-2-oxoethyl] 3,5-dichloro-4-methoxybenzoate
CID 9125437
[2-[(2-methoxy-2-oxoethyl)amino]-2-oxoethyl] 4-[(4-chlorophenyl)sulfanylmethyl]benzoate
CID 8815875
[2-[[(2R)-3-methylbutan-2-yl]amino]-2-oxoethyl] 4-[(4-chlorophenyl)sulfanylmethyl]benzoate
CID 7841089
[2-(butylamino)-2-oxoethyl] 4-[(4-chlorophenyl)sulfanylmethyl]benzoate
CID 2416355
[2-[(4-chlorophenyl)methyl-methylamino]-2-oxoethyl] 3-ethoxy-4-methoxybenzoate
CID 7903773
[2-[benzyl(methyl)amino]-2-oxoethyl] 4-(diethylsulfamoyl)benzoate
CID 2557613
[2-(3-methylbutylamino)-2-oxoethyl] 4-[(4-chlorophenyl)sulfanylmethyl]benzoate
CID 7841095
[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 4-[(4-chlorophenyl)sulfanylmethyl]benzoate
CID 2469053
[2-(1-adamantyl)-2-oxoethyl] 4-[(4-chlorophenyl)sulfanylmethyl]benzoate
CID 3345275

Frequently Asked Questions

What is the IUPAC name of [2-[benzyl(methyl)amino]-2-oxoethyl] 4-[(4-chlorophenyl)sulfanylmethyl]benzoate?
The IUPAC name of [2-[benzyl(methyl)amino]-2-oxoethyl] 4-[(4-chlorophenyl)sulfanylmethyl]benzoate (CID 2119073) is [2-[benzyl(methyl)amino]-2-oxoethyl] 4-[(4-chlorophenyl)sulfanylmethyl]benzoate.
What is the SMILES notation for [2-[benzyl(methyl)amino]-2-oxoethyl] 4-[(4-chlorophenyl)sulfanylmethyl]benzoate?
The canonical SMILES for [2-[benzyl(methyl)amino]-2-oxoethyl] 4-[(4-chlorophenyl)sulfanylmethyl]benzoate is CN(Cc1ccccc1)C(=O)COC(=O)c1ccc(CSc2ccc(Cl)cc2)cc1.
What is the InChIKey of [2-[benzyl(methyl)amino]-2-oxoethyl] 4-[(4-chlorophenyl)sulfanylmethyl]benzoate?
The InChIKey is UVYKZLOSTYHRIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22ClNO3S/c1-26(15-18-5-3-2-4-6-18)23(27)16-29-24(28)20-9-7-19(8-10-20)17-30-22-13-11-21(25)12-14-22/h2-14H,15-17H2,1H3.
What are the key properties of [2-[benzyl(methyl)amino]-2-oxoethyl] 4-[(4-chlorophenyl)sulfanylmethyl]benzoate?
[2-[benzyl(methyl)amino]-2-oxoethyl] 4-[(4-chlorophenyl)sulfanylmethyl]benzoate has a molecular weight of 439.96 g/mol, XLogP of 5.45, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[benzyl(methyl)amino]-2-oxoethyl] 4-[(4-chlorophenyl)sulfanylmethyl]benzoate is sourced from PubChem (CID 2119073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).