[2-[2-(4-chlorophenyl)sulfanylanilino]-2-oxoethyl] 2-chlorobenzoate

C21H15Cl2NO3S — CID 4854500

IUPAC[2-[2-(4-chlorophenyl)sulfanylanilino]-2-oxoethyl] 2-chlorobenzoate
SMILESO=C(COC(=O)c1ccccc1Cl)Nc1ccccc1Sc1ccc(Cl)cc1
InChIInChI=1S/C21H15Cl2NO3S/c22-14-9-11-15(12-10-14)28-19-8-4-3-7-18(19)24-20(25)13-27-21(26)16-5-1-2-6-17(16)23/h1-12H,13H2,(H,24,25)
InChIKeyJECBSNUELAHIJD-UHFFFAOYSA-N
MW432.33 g/mol
LogP5.94
Rot. Bonds6

About [2-[2-(4-chlorophenyl)sulfanylanilino]-2-oxoethyl] 2-chlorobenzoate

[2-[2-(4-chlorophenyl)sulfanylanilino]-2-oxoethyl] 2-chlorobenzoate (PubChem CID 4854500) has the molecular formula C21H15Cl2NO3S and a molecular weight of 432.33 g/mol. Its IUPAC name is [2-[2-(4-chlorophenyl)sulfanylanilino]-2-oxoethyl] 2-chlorobenzoate.

Molecular Properties

Compound Name[2-[2-(4-chlorophenyl)sulfanylanilino]-2-oxoethyl] 2-chlorobenzoate
PubChem CID4854500
Molecular FormulaC21H15Cl2NO3S
Molecular Weight432.33 g/mol
Exact Mass431.01
IUPAC Name[2-[2-(4-chlorophenyl)sulfanylanilino]-2-oxoethyl] 2-chlorobenzoate
SMILESO=C(COC(=O)c1ccccc1Cl)Nc1ccccc1Sc1ccc(Cl)cc1
InChIInChI=1S/C21H15Cl2NO3S/c22-14-9-11-15(12-10-14)28-19-8-4-3-7-18(19)24-20(25)13-27-21(26)16-5-1-2-6-17(16)23/h1-12H,13H2,(H,24,25)
InChIKeyJECBSNUELAHIJD-UHFFFAOYSA-N
XLogP5.94
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.33
LogP ≤ 55.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[2-[2-(4-chlorophenyl)sulfanylanilino]-2-oxoethyl] 2-methyl-3-nitrobenzoate
CID 2405189
[2-[2-(4-chlorophenyl)sulfanylanilino]-2-oxoethyl] cyclopentanecarboxylate
CID 23908442
[2-(2-methylsulfanylanilino)-2-oxoethyl] 2,4-dichlorobenzoate
CID 7863056
[2-[2-(4-chlorophenyl)sulfanylanilino]-2-oxoethyl] (2S)-2-phenylbutanoate
CID 2401077
[2-[2-(4-chlorophenyl)sulfanylanilino]-2-oxoethyl] 5-chloro-1,3-dimethylpyrazole-4-carboxylate
CID 46693536
[2-oxo-2-(2-phenylsulfanylanilino)ethyl] 3-chlorobenzoate
CID 7860058
2-O-[2-[2-(4-chlorophenyl)sulfanylanilino]-2-oxoethyl] 4-O-ethyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
CID 2409752
[2-[2-(4-chlorophenyl)sulfanylanilino]-2-oxoethyl] (2R)-2-(1,3-dioxoisoindol-2-yl)propanoate
CID 2398327
[2-[2-(4-chlorophenyl)sulfanylanilino]-2-oxoethyl] 3-methyl-4-nitrobenzoate
CID 2441428
[2-(2-chloroanilino)-2-oxoethyl] 5-chloro-2-fluorobenzoate
CID 8619875
[2-oxo-2-(2-phenylsulfanylanilino)ethyl] 5-acetylthiophene-2-carboxylate
CID 46659733
[2-oxo-2-(2-phenylsulfanylanilino)ethyl] 3,5-dimethylbenzoate
CID 7749615

Frequently Asked Questions

What is the IUPAC name of [2-[2-(4-chlorophenyl)sulfanylanilino]-2-oxoethyl] 2-chlorobenzoate?
The IUPAC name of [2-[2-(4-chlorophenyl)sulfanylanilino]-2-oxoethyl] 2-chlorobenzoate (CID 4854500) is [2-[2-(4-chlorophenyl)sulfanylanilino]-2-oxoethyl] 2-chlorobenzoate.
What is the SMILES notation for [2-[2-(4-chlorophenyl)sulfanylanilino]-2-oxoethyl] 2-chlorobenzoate?
The canonical SMILES for [2-[2-(4-chlorophenyl)sulfanylanilino]-2-oxoethyl] 2-chlorobenzoate is O=C(COC(=O)c1ccccc1Cl)Nc1ccccc1Sc1ccc(Cl)cc1.
What is the InChIKey of [2-[2-(4-chlorophenyl)sulfanylanilino]-2-oxoethyl] 2-chlorobenzoate?
The InChIKey is JECBSNUELAHIJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15Cl2NO3S/c22-14-9-11-15(12-10-14)28-19-8-4-3-7-18(19)24-20(25)13-27-21(26)16-5-1-2-6-17(16)23/h1-12H,13H2,(H,24,25).
What are the key properties of [2-[2-(4-chlorophenyl)sulfanylanilino]-2-oxoethyl] 2-chlorobenzoate?
[2-[2-(4-chlorophenyl)sulfanylanilino]-2-oxoethyl] 2-chlorobenzoate has a molecular weight of 432.33 g/mol, XLogP of 5.94, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-(4-chlorophenyl)sulfanylanilino]-2-oxoethyl] 2-chlorobenzoate is sourced from PubChem (CID 4854500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).