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

C22H18ClNO3S — CID 2348253

IUPAC(2-anilino-2-oxoethyl) 4-[(4-chlorophenyl)sulfanylmethyl]benzoate
SMILESO=C(COC(=O)c1ccc(CSc2ccc(Cl)cc2)cc1)Nc1ccccc1
InChIInChI=1S/C22H18ClNO3S/c23-18-10-12-20(13-11-18)28-15-16-6-8-17(9-7-16)22(26)27-14-21(25)24-19-4-2-1-3-5-19/h1-13H,14-15H2,(H,24,25)
InChIKeyKKAZJHZXAXDKTE-UHFFFAOYSA-N
MW411.91 g/mol
LogP5.43
Rot. Bonds7

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

(2-anilino-2-oxoethyl) 4-[(4-chlorophenyl)sulfanylmethyl]benzoate (PubChem CID 2348253) has the molecular formula C22H18ClNO3S and a molecular weight of 411.91 g/mol. Its IUPAC name is (2-anilino-2-oxoethyl) 4-[(4-chlorophenyl)sulfanylmethyl]benzoate.

Molecular Properties

Compound Name(2-anilino-2-oxoethyl) 4-[(4-chlorophenyl)sulfanylmethyl]benzoate
PubChem CID2348253
Molecular FormulaC22H18ClNO3S
Molecular Weight411.91 g/mol
Exact Mass411.07
IUPAC Name(2-anilino-2-oxoethyl) 4-[(4-chlorophenyl)sulfanylmethyl]benzoate
SMILESO=C(COC(=O)c1ccc(CSc2ccc(Cl)cc2)cc1)Nc1ccccc1
InChIInChI=1S/C22H18ClNO3S/c23-18-10-12-20(13-11-18)28-15-16-6-8-17(9-7-16)22(26)27-14-21(25)24-19-4-2-1-3-5-19/h1-13H,14-15H2,(H,24,25)
InChIKeyKKAZJHZXAXDKTE-UHFFFAOYSA-N
XLogP5.43
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.91
LogP ≤ 55.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (2-anilino-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

Related Compounds

[2-(2-Methylsulfanylanilino)-2-oxoethyl] 2-benzylbenzoate
CID 2359389
2-(Phenylmethyl)benzoic acid [2-[4-(difluoromethylthio)anilino]-2-oxoethyl] ester
CID 2407431
Ethyl 2-[[2-(2-phenylsulfanylacetyl)oxyacetyl]amino]benzoate
CID 24688053
Ethyl 4-(2-((4-chlorophenyl)thio)acetamido)benzoate
CID 678987
Methyl 3-({3-[(4-chlorophenyl)thio]propanoyl}amino)-4-methylbenzoate
CID 1321611
Benzoic acid [2-oxo-2-[2-(phenylthio)anilino]ethyl] ester
CID 2079709
[2-Oxo-2-(2-phenylsulfanylanilino)ethyl] 3,4-dimethylbenzoate
CID 2080119
Methyl 3-({3-[(4-chlorophenyl)thio]propanoyl}amino)-2-methylbenzoate
CID 2205425
[2-(2-Methylanilino)-2-oxoethyl] 4-[(4-chlorophenyl)sulfanylmethyl]benzoate
CID 2391831
[2-(N-methylanilino)-2-oxoethyl] 2-chloro-5-methylsulfanylbenzoate
CID 2371279
[2-(3-Methylsulfanylanilino)-2-oxoethyl] benzoate
CID 2684910
Ethyl 4-(2-((4-chlorophenyl)sulfonyl)acetamido)benzoate
CID 7543991

Frequently Asked Questions

What is the IUPAC name of (2-anilino-2-oxoethyl) 4-[(4-chlorophenyl)sulfanylmethyl]benzoate?
The IUPAC name of (2-anilino-2-oxoethyl) 4-[(4-chlorophenyl)sulfanylmethyl]benzoate (CID 2348253) is (2-anilino-2-oxoethyl) 4-[(4-chlorophenyl)sulfanylmethyl]benzoate.
What is the SMILES notation for (2-anilino-2-oxoethyl) 4-[(4-chlorophenyl)sulfanylmethyl]benzoate?
The canonical SMILES for (2-anilino-2-oxoethyl) 4-[(4-chlorophenyl)sulfanylmethyl]benzoate is O=C(COC(=O)c1ccc(CSc2ccc(Cl)cc2)cc1)Nc1ccccc1.
What is the InChIKey of (2-anilino-2-oxoethyl) 4-[(4-chlorophenyl)sulfanylmethyl]benzoate?
The InChIKey is KKAZJHZXAXDKTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18ClNO3S/c23-18-10-12-20(13-11-18)28-15-16-6-8-17(9-7-16)22(26)27-14-21(25)24-19-4-2-1-3-5-19/h1-13H,14-15H2,(H,24,25).
What are the key properties of (2-anilino-2-oxoethyl) 4-[(4-chlorophenyl)sulfanylmethyl]benzoate?
(2-anilino-2-oxoethyl) 4-[(4-chlorophenyl)sulfanylmethyl]benzoate has a molecular weight of 411.91 g/mol, XLogP of 5.43, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-anilino-2-oxoethyl) 4-[(4-chlorophenyl)sulfanylmethyl]benzoate is sourced from PubChem (CID 2348253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).