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[2-(2,4-dichloroanilino)-2-oxoethyl] 4-[(4-chlorophenyl)sulfanylmethyl]benzoate

C22H16Cl3NO3S — CID 4854090

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC[2-(2,4-dichloroanilino)-2-oxoethyl] 4-[(4-chlorophenyl)sulfanylmethyl]benzoate
SMILESO=C(COC(=O)c1ccc(CSc2ccc(Cl)cc2)cc1)Nc1ccc(Cl)cc1Cl
InChIInChI=1S/C22H16Cl3NO3S/c23-16-5-8-18(9-6-16)30-13-14-1-3-15(4-2-14)22(28)29-12-21(27)26-20-10-7-17(24)11-19(20)25/h1-11H,12-13H2,(H,26,27)
InChIKeyKONNUMXEVJZOAX-UHFFFAOYSA-N
MW480.80 g/mol
LogP6.73
Rot. Bonds7

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

[2-(2,4-dichloroanilino)-2-oxoethyl] 4-[(4-chlorophenyl)sulfanylmethyl]benzoate (PubChem CID 4854090) has the molecular formula C22H16Cl3NO3S and a molecular weight of 480.80 g/mol. Its IUPAC name is [2-(2,4-dichloroanilino)-2-oxoethyl] 4-[(4-chlorophenyl)sulfanylmethyl]benzoate.

Molecular Properties

Compound Name[2-(2,4-dichloroanilino)-2-oxoethyl] 4-[(4-chlorophenyl)sulfanylmethyl]benzoate
PubChem CID4854090
Molecular FormulaC22H16Cl3NO3S
Molecular Weight480.80 g/mol
Exact Mass478.99
IUPAC Name[2-(2,4-dichloroanilino)-2-oxoethyl] 4-[(4-chlorophenyl)sulfanylmethyl]benzoate
SMILESO=C(COC(=O)c1ccc(CSc2ccc(Cl)cc2)cc1)Nc1ccc(Cl)cc1Cl
InChIInChI=1S/C22H16Cl3NO3S/c23-16-5-8-18(9-6-16)30-13-14-1-3-15(4-2-14)22(28)29-12-21(27)26-20-10-7-17(24)11-19(20)25/h1-11H,12-13H2,(H,26,27)
InChIKeyKONNUMXEVJZOAX-UHFFFAOYSA-N
XLogP6.73
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.80
LogP ≤ 56.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [2-(2,4-dichloroanilino)-2-oxoethyl] 4-[(4-chlorophenyl)sulfanylmethyl]benzoate?
The IUPAC name of [2-(2,4-dichloroanilino)-2-oxoethyl] 4-[(4-chlorophenyl)sulfanylmethyl]benzoate (CID 4854090) is [2-(2,4-dichloroanilino)-2-oxoethyl] 4-[(4-chlorophenyl)sulfanylmethyl]benzoate.
What is the SMILES notation for [2-(2,4-dichloroanilino)-2-oxoethyl] 4-[(4-chlorophenyl)sulfanylmethyl]benzoate?
The canonical SMILES for [2-(2,4-dichloroanilino)-2-oxoethyl] 4-[(4-chlorophenyl)sulfanylmethyl]benzoate is O=C(COC(=O)c1ccc(CSc2ccc(Cl)cc2)cc1)Nc1ccc(Cl)cc1Cl.
What is the InChIKey of [2-(2,4-dichloroanilino)-2-oxoethyl] 4-[(4-chlorophenyl)sulfanylmethyl]benzoate?
The InChIKey is KONNUMXEVJZOAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16Cl3NO3S/c23-16-5-8-18(9-6-16)30-13-14-1-3-15(4-2-14)22(28)29-12-21(27)26-20-10-7-17(24)11-19(20)25/h1-11H,12-13H2,(H,26,27).
What are the key properties of [2-(2,4-dichloroanilino)-2-oxoethyl] 4-[(4-chlorophenyl)sulfanylmethyl]benzoate?
[2-(2,4-dichloroanilino)-2-oxoethyl] 4-[(4-chlorophenyl)sulfanylmethyl]benzoate has a molecular weight of 480.80 g/mol, XLogP of 6.73, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,4-dichloroanilino)-2-oxoethyl] 4-[(4-chlorophenyl)sulfanylmethyl]benzoate is sourced from PubChem (CID 4854090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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