[2-oxo-2-(2,4,6-trichloroanilino)ethyl] 3-(benzylsulfamoyl)benzoate

C22H17Cl3N2O5S — CID 2382502

IUPAC[2-oxo-2-(2,4,6-trichloroanilino)ethyl] 3-(benzylsulfamoyl)benzoate
SMILESO=C(COC(=O)c1cccc(S(=O)(=O)NCc2ccccc2)c1)Nc1c(Cl)cc(Cl)cc1Cl
InChIInChI=1S/C22H17Cl3N2O5S/c23-16-10-18(24)21(19(25)11-16)27-20(28)13-32-22(29)15-7-4-8-17(9-15)33(30,31)26-12-14-5-2-1-3-6-14/h1-11,26H,12-13H2,(H,27,28)
InChIKeyWDYGLEUJKVKYOM-UHFFFAOYSA-N
MW527.81 g/mol
LogP4.92
Rot. Bonds8

About [2-oxo-2-(2,4,6-trichloroanilino)ethyl] 3-(benzylsulfamoyl)benzoate

[2-oxo-2-(2,4,6-trichloroanilino)ethyl] 3-(benzylsulfamoyl)benzoate (PubChem CID 2382502) has the molecular formula C22H17Cl3N2O5S and a molecular weight of 527.81 g/mol. Its IUPAC name is [2-oxo-2-(2,4,6-trichloroanilino)ethyl] 3-(benzylsulfamoyl)benzoate.

Molecular Properties

Compound Name[2-oxo-2-(2,4,6-trichloroanilino)ethyl] 3-(benzylsulfamoyl)benzoate
PubChem CID2382502
Molecular FormulaC22H17Cl3N2O5S
Molecular Weight527.81 g/mol
Exact Mass525.99
IUPAC Name[2-oxo-2-(2,4,6-trichloroanilino)ethyl] 3-(benzylsulfamoyl)benzoate
SMILESO=C(COC(=O)c1cccc(S(=O)(=O)NCc2ccccc2)c1)Nc1c(Cl)cc(Cl)cc1Cl
InChIInChI=1S/C22H17Cl3N2O5S/c23-16-10-18(24)21(19(25)11-16)27-20(28)13-32-22(29)15-7-4-8-17(9-15)33(30,31)26-12-14-5-2-1-3-6-14/h1-11,26H,12-13H2,(H,27,28)
InChIKeyWDYGLEUJKVKYOM-UHFFFAOYSA-N
XLogP4.92
TPSA101.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.81
LogP ≤ 54.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

[2-(3-chloro-2-methylanilino)-2-oxoethyl] 3-(benzylsulfamoyl)benzoate
CID 29141441
[2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl] 3-(benzylsulfamoyl)benzoate
CID 16520931
[2-(4-acetamidoanilino)-2-oxoethyl] 3-(benzylsulfamoyl)benzoate
CID 55313269
[2-oxo-2-(propan-2-ylamino)ethyl] 3-(benzylsulfamoyl)benzoate
CID 2431315
[2-[4-(difluoromethoxy)anilino]-2-oxoethyl] 3-(benzylsulfamoyl)benzoate
CID 2388022
[2-(2,6-dichloroanilino)-2-oxoethyl] 3-(methylsulfamoyl)benzoate
CID 2607717
[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 3-(benzylsulfamoyl)benzoate
CID 2096209
[2-(4-methylphenyl)-2-oxoethyl] 3-(benzylsulfamoyl)benzoate
CID 25047077
[2-[(2-methoxyphenyl)methylamino]-2-oxoethyl] 3-(benzylsulfamoyl)benzoate
CID 2116682
[2-[(3-cyano-4,5-dimethylthiophen-2-yl)amino]-2-oxoethyl] 3-(benzylsulfamoyl)benzoate
CID 2390317
[2-(3,4-dimethylphenyl)-2-oxoethyl] 3-(benzylsulfamoyl)benzoate
CID 25038980
[2-(2-methoxyphenyl)-2-oxoethyl] 3-(benzylsulfamoyl)benzoate
CID 16520940

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(2,4,6-trichloroanilino)ethyl] 3-(benzylsulfamoyl)benzoate?
The IUPAC name of [2-oxo-2-(2,4,6-trichloroanilino)ethyl] 3-(benzylsulfamoyl)benzoate (CID 2382502) is [2-oxo-2-(2,4,6-trichloroanilino)ethyl] 3-(benzylsulfamoyl)benzoate.
What is the SMILES notation for [2-oxo-2-(2,4,6-trichloroanilino)ethyl] 3-(benzylsulfamoyl)benzoate?
The canonical SMILES for [2-oxo-2-(2,4,6-trichloroanilino)ethyl] 3-(benzylsulfamoyl)benzoate is O=C(COC(=O)c1cccc(S(=O)(=O)NCc2ccccc2)c1)Nc1c(Cl)cc(Cl)cc1Cl.
What is the InChIKey of [2-oxo-2-(2,4,6-trichloroanilino)ethyl] 3-(benzylsulfamoyl)benzoate?
The InChIKey is WDYGLEUJKVKYOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17Cl3N2O5S/c23-16-10-18(24)21(19(25)11-16)27-20(28)13-32-22(29)15-7-4-8-17(9-15)33(30,31)26-12-14-5-2-1-3-6-14/h1-11,26H,12-13H2,(H,27,28).
What are the key properties of [2-oxo-2-(2,4,6-trichloroanilino)ethyl] 3-(benzylsulfamoyl)benzoate?
[2-oxo-2-(2,4,6-trichloroanilino)ethyl] 3-(benzylsulfamoyl)benzoate has a molecular weight of 527.81 g/mol, XLogP of 4.92, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(2,4,6-trichloroanilino)ethyl] 3-(benzylsulfamoyl)benzoate is sourced from PubChem (CID 2382502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).