[2-(2-methylanilino)-2-oxoethyl] 4-[(4-chlorophenyl)sulfanylmethyl]benzoate

C23H20ClNO3S — CID 2391831

IUPAC[2-(2-methylanilino)-2-oxoethyl] 4-[(4-chlorophenyl)sulfanylmethyl]benzoate
SMILESCc1ccccc1NC(=O)COC(=O)c1ccc(CSc2ccc(Cl)cc2)cc1
InChIInChI=1S/C23H20ClNO3S/c1-16-4-2-3-5-21(16)25-22(26)14-28-23(27)18-8-6-17(7-9-18)15-29-20-12-10-19(24)11-13-20/h2-13H,14-15H2,1H3,(H,25,26)
InChIKeyQWEHDLTZJLQJDV-UHFFFAOYSA-N
MW425.94 g/mol
LogP5.74
Rot. Bonds7

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

[2-(2-methylanilino)-2-oxoethyl] 4-[(4-chlorophenyl)sulfanylmethyl]benzoate (PubChem CID 2391831) has the molecular formula C23H20ClNO3S and a molecular weight of 425.94 g/mol. Its IUPAC name is [2-(2-methylanilino)-2-oxoethyl] 4-[(4-chlorophenyl)sulfanylmethyl]benzoate.

Molecular Properties

Compound Name[2-(2-methylanilino)-2-oxoethyl] 4-[(4-chlorophenyl)sulfanylmethyl]benzoate
PubChem CID2391831
Molecular FormulaC23H20ClNO3S
Molecular Weight425.94 g/mol
Exact Mass425.09
IUPAC Name[2-(2-methylanilino)-2-oxoethyl] 4-[(4-chlorophenyl)sulfanylmethyl]benzoate
SMILESCc1ccccc1NC(=O)COC(=O)c1ccc(CSc2ccc(Cl)cc2)cc1
InChIInChI=1S/C23H20ClNO3S/c1-16-4-2-3-5-21(16)25-22(26)14-28-23(27)18-8-6-17(7-9-18)15-29-20-12-10-19(24)11-13-20/h2-13H,14-15H2,1H3,(H,25,26)
InChIKeyQWEHDLTZJLQJDV-UHFFFAOYSA-N
XLogP5.74
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.94
LogP ≤ 55.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [2-(2-methylanilino)-2-oxoethyl] 4-[(4-chlorophenyl)sulfanylmethyl]benzoate?
The IUPAC name of [2-(2-methylanilino)-2-oxoethyl] 4-[(4-chlorophenyl)sulfanylmethyl]benzoate (CID 2391831) is [2-(2-methylanilino)-2-oxoethyl] 4-[(4-chlorophenyl)sulfanylmethyl]benzoate.
What is the SMILES notation for [2-(2-methylanilino)-2-oxoethyl] 4-[(4-chlorophenyl)sulfanylmethyl]benzoate?
The canonical SMILES for [2-(2-methylanilino)-2-oxoethyl] 4-[(4-chlorophenyl)sulfanylmethyl]benzoate is Cc1ccccc1NC(=O)COC(=O)c1ccc(CSc2ccc(Cl)cc2)cc1.
What is the InChIKey of [2-(2-methylanilino)-2-oxoethyl] 4-[(4-chlorophenyl)sulfanylmethyl]benzoate?
The InChIKey is QWEHDLTZJLQJDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20ClNO3S/c1-16-4-2-3-5-21(16)25-22(26)14-28-23(27)18-8-6-17(7-9-18)15-29-20-12-10-19(24)11-13-20/h2-13H,14-15H2,1H3,(H,25,26).
What are the key properties of [2-(2-methylanilino)-2-oxoethyl] 4-[(4-chlorophenyl)sulfanylmethyl]benzoate?
[2-(2-methylanilino)-2-oxoethyl] 4-[(4-chlorophenyl)sulfanylmethyl]benzoate has a molecular weight of 425.94 g/mol, XLogP of 5.74, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-methylanilino)-2-oxoethyl] 4-[(4-chlorophenyl)sulfanylmethyl]benzoate is sourced from PubChem (CID 2391831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).