[2-(2-chloroanilino)-2-oxoethyl] 4-(methylsulfonylmethyl)benzoate

C17H16ClNO5S — CID 7753167

IUPAC[2-(2-chloroanilino)-2-oxoethyl] 4-(methylsulfonylmethyl)benzoate
SMILESCS(=O)(=O)Cc1ccc(C(=O)OCC(=O)Nc2ccccc2Cl)cc1
InChIInChI=1S/C17H16ClNO5S/c1-25(22,23)11-12-6-8-13(9-7-12)17(21)24-10-16(20)19-15-5-3-2-4-14(15)18/h2-9H,10-11H2,1H3,(H,19,20)
InChIKeyIWFVXQHOCZHNQA-UHFFFAOYSA-N
MW381.84 g/mol
LogP2.68
Rot. Bonds6

About [2-(2-chloroanilino)-2-oxoethyl] 4-(methylsulfonylmethyl)benzoate

[2-(2-chloroanilino)-2-oxoethyl] 4-(methylsulfonylmethyl)benzoate (PubChem CID 7753167) has the molecular formula C17H16ClNO5S and a molecular weight of 381.84 g/mol. Its IUPAC name is [2-(2-chloroanilino)-2-oxoethyl] 4-(methylsulfonylmethyl)benzoate.

Molecular Properties

Compound Name[2-(2-chloroanilino)-2-oxoethyl] 4-(methylsulfonylmethyl)benzoate
PubChem CID7753167
Molecular FormulaC17H16ClNO5S
Molecular Weight381.84 g/mol
Exact Mass381.04
IUPAC Name[2-(2-chloroanilino)-2-oxoethyl] 4-(methylsulfonylmethyl)benzoate
SMILESCS(=O)(=O)Cc1ccc(C(=O)OCC(=O)Nc2ccccc2Cl)cc1
InChIInChI=1S/C17H16ClNO5S/c1-25(22,23)11-12-6-8-13(9-7-12)17(21)24-10-16(20)19-15-5-3-2-4-14(15)18/h2-9H,10-11H2,1H3,(H,19,20)
InChIKeyIWFVXQHOCZHNQA-UHFFFAOYSA-N
XLogP2.68
TPSA89.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.84
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[2-(2-chloroanilino)-2-oxoethyl] 4-(diethylsulfamoyl)benzoate
CID 2557633
[2-(2,6-diethylanilino)-2-oxoethyl] 4-(methylsulfonylmethyl)benzoate
CID 7753193
[2-[4-chloro-2-(trifluoromethyl)anilino]-2-oxoethyl] 4-(methylsulfonylmethyl)benzoate
CID 41238795
[2-(4-ethoxycarbonylanilino)-2-oxoethyl] 4-(methylsulfonylmethyl)benzoate
CID 7753232
[2-(2,3-dichloroanilino)-2-oxoethyl] 4-ethylbenzoate
CID 8015070
[2-(3-methylanilino)-2-oxoethyl] 4-(methylsulfonylmethyl)benzoate
CID 7753162
(2-chlorophenyl) 4-(methylsulfonylmethyl)benzoate
CID 26096675
[2-(3-chloro-2-methylanilino)-2-oxoethyl] 4-aminobenzoate
CID 7781202
[2-(2-chloro-5-methylsulfonylanilino)-2-oxoethyl] 4-(hydroxymethyl)benzoate
CID 7871878
[2-(2-chloroanilino)-2-oxoethyl] 3-hydroxybenzoate
CID 2628238
[2-(butylamino)-2-oxoethyl] 4-(methylsulfonylmethyl)benzoate
CID 40550481
[2-(2-methoxyethylamino)-2-oxoethyl] 4-(methylsulfonylmethyl)benzoate
CID 7752892

Frequently Asked Questions

What is the IUPAC name of [2-(2-chloroanilino)-2-oxoethyl] 4-(methylsulfonylmethyl)benzoate?
The IUPAC name of [2-(2-chloroanilino)-2-oxoethyl] 4-(methylsulfonylmethyl)benzoate (CID 7753167) is [2-(2-chloroanilino)-2-oxoethyl] 4-(methylsulfonylmethyl)benzoate.
What is the SMILES notation for [2-(2-chloroanilino)-2-oxoethyl] 4-(methylsulfonylmethyl)benzoate?
The canonical SMILES for [2-(2-chloroanilino)-2-oxoethyl] 4-(methylsulfonylmethyl)benzoate is CS(=O)(=O)Cc1ccc(C(=O)OCC(=O)Nc2ccccc2Cl)cc1.
What is the InChIKey of [2-(2-chloroanilino)-2-oxoethyl] 4-(methylsulfonylmethyl)benzoate?
The InChIKey is IWFVXQHOCZHNQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16ClNO5S/c1-25(22,23)11-12-6-8-13(9-7-12)17(21)24-10-16(20)19-15-5-3-2-4-14(15)18/h2-9H,10-11H2,1H3,(H,19,20).
What are the key properties of [2-(2-chloroanilino)-2-oxoethyl] 4-(methylsulfonylmethyl)benzoate?
[2-(2-chloroanilino)-2-oxoethyl] 4-(methylsulfonylmethyl)benzoate has a molecular weight of 381.84 g/mol, XLogP of 2.68, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-chloroanilino)-2-oxoethyl] 4-(methylsulfonylmethyl)benzoate is sourced from PubChem (CID 7753167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).