[2-(3-chloro-4-cyanoanilino)-2-oxoethyl] 2-methylsulfonylbenzoate

C17H13ClN2O5S — CID 7724580

IUPAC[2-(3-chloro-4-cyanoanilino)-2-oxoethyl] 2-methylsulfonylbenzoate
SMILESCS(=O)(=O)c1ccccc1C(=O)OCC(=O)Nc1ccc(C#N)c(Cl)c1
InChIInChI=1S/C17H13ClN2O5S/c1-26(23,24)15-5-3-2-4-13(15)17(22)25-10-16(21)20-12-7-6-11(9-19)14(18)8-12/h2-8H,10H2,1H3,(H,20,21)
InChIKeyCGDHJIWAULEPND-UHFFFAOYSA-N
MW392.82 g/mol
LogP2.41
Rot. Bonds5

About [2-(3-chloro-4-cyanoanilino)-2-oxoethyl] 2-methylsulfonylbenzoate

[2-(3-chloro-4-cyanoanilino)-2-oxoethyl] 2-methylsulfonylbenzoate (PubChem CID 7724580) has the molecular formula C17H13ClN2O5S and a molecular weight of 392.82 g/mol. Its IUPAC name is [2-(3-chloro-4-cyanoanilino)-2-oxoethyl] 2-methylsulfonylbenzoate.

Molecular Properties

Compound Name[2-(3-chloro-4-cyanoanilino)-2-oxoethyl] 2-methylsulfonylbenzoate
PubChem CID7724580
Molecular FormulaC17H13ClN2O5S
Molecular Weight392.82 g/mol
Exact Mass392.02
IUPAC Name[2-(3-chloro-4-cyanoanilino)-2-oxoethyl] 2-methylsulfonylbenzoate
SMILESCS(=O)(=O)c1ccccc1C(=O)OCC(=O)Nc1ccc(C#N)c(Cl)c1
InChIInChI=1S/C17H13ClN2O5S/c1-26(23,24)15-5-3-2-4-13(15)17(22)25-10-16(21)20-12-7-6-11(9-19)14(18)8-12/h2-8H,10H2,1H3,(H,20,21)
InChIKeyCGDHJIWAULEPND-UHFFFAOYSA-N
XLogP2.41
TPSA113.33 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.82
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[2-(3-chloro-4-cyanoanilino)-2-oxoethyl] 2-[(S)-methylsulfinyl]benzoate
CID 11927109
[2-(3-chloro-4-cyanoanilino)-2-oxoethyl] 3-methoxynaphthalene-2-carboxylate
CID 8020366
[2-(3,5-dimethoxyanilino)-2-oxoethyl] 2-methylsulfonylbenzoate
CID 18080550
[2-(3-methylanilino)-2-oxoethyl] 2-methylsulfonylbenzoate
CID 7725213
[2-(3-chloro-4-cyanoanilino)-2-oxoethyl] 3-methylbenzoate
CID 8708615
[2-(3-chloro-4-cyanoanilino)-2-oxoethyl] 3-methyl-1-benzofuran-2-carboxylate
CID 7624807
[2-(3,5-difluoroanilino)-2-oxoethyl] 2-methylsulfonylbenzoate
CID 18127503
[2-(3-chloro-4-cyanoanilino)-2-oxoethyl] 2-methylpropanoate
CID 7782364
[2-(3-chloro-4-cyanoanilino)-2-oxoethyl] 2-(furan-2-carbonylamino)benzoate
CID 2600751
[2-(3-chloro-4-cyanoanilino)-2-oxoethyl] 3-methylthiophene-2-carboxylate
CID 2502300
[2-(3-chloro-4-cyanoanilino)-2-oxoethyl] 2-[2-(2-methoxyethylamino)-2-oxoethyl]sulfanylbenzoate
CID 55308439
[2-(3-methylsulfanylanilino)-2-oxoethyl] 2-methylsulfonylbenzoate
CID 18084982

Frequently Asked Questions

What is the IUPAC name of [2-(3-chloro-4-cyanoanilino)-2-oxoethyl] 2-methylsulfonylbenzoate?
The IUPAC name of [2-(3-chloro-4-cyanoanilino)-2-oxoethyl] 2-methylsulfonylbenzoate (CID 7724580) is [2-(3-chloro-4-cyanoanilino)-2-oxoethyl] 2-methylsulfonylbenzoate.
What is the SMILES notation for [2-(3-chloro-4-cyanoanilino)-2-oxoethyl] 2-methylsulfonylbenzoate?
The canonical SMILES for [2-(3-chloro-4-cyanoanilino)-2-oxoethyl] 2-methylsulfonylbenzoate is CS(=O)(=O)c1ccccc1C(=O)OCC(=O)Nc1ccc(C#N)c(Cl)c1.
What is the InChIKey of [2-(3-chloro-4-cyanoanilino)-2-oxoethyl] 2-methylsulfonylbenzoate?
The InChIKey is CGDHJIWAULEPND-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13ClN2O5S/c1-26(23,24)15-5-3-2-4-13(15)17(22)25-10-16(21)20-12-7-6-11(9-19)14(18)8-12/h2-8H,10H2,1H3,(H,20,21).
What are the key properties of [2-(3-chloro-4-cyanoanilino)-2-oxoethyl] 2-methylsulfonylbenzoate?
[2-(3-chloro-4-cyanoanilino)-2-oxoethyl] 2-methylsulfonylbenzoate has a molecular weight of 392.82 g/mol, XLogP of 2.41, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-chloro-4-cyanoanilino)-2-oxoethyl] 2-methylsulfonylbenzoate is sourced from PubChem (CID 7724580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).