[2-(2,5-dichloroanilino)-2-oxoethyl] 4-(methylsulfamoyl)benzoate

C16H14Cl2N2O5S — CID 55404196

IUPAC[2-(2,5-dichloroanilino)-2-oxoethyl] 4-(methylsulfamoyl)benzoate
SMILESCNS(=O)(=O)c1ccc(C(=O)OCC(=O)Nc2cc(Cl)ccc2Cl)cc1
InChIInChI=1S/C16H14Cl2N2O5S/c1-19-26(23,24)12-5-2-10(3-6-12)16(22)25-9-15(21)20-14-8-11(17)4-7-13(14)18/h2-8,19H,9H2,1H3,(H,20,21)
InChIKeyYACITAXBXXSAPB-UHFFFAOYSA-N
MW417.27 g/mol
LogP2.70
Rot. Bonds6

About [2-(2,5-dichloroanilino)-2-oxoethyl] 4-(methylsulfamoyl)benzoate

[2-(2,5-dichloroanilino)-2-oxoethyl] 4-(methylsulfamoyl)benzoate (PubChem CID 55404196) has the molecular formula C16H14Cl2N2O5S and a molecular weight of 417.27 g/mol. Its IUPAC name is [2-(2,5-dichloroanilino)-2-oxoethyl] 4-(methylsulfamoyl)benzoate.

Molecular Properties

Compound Name[2-(2,5-dichloroanilino)-2-oxoethyl] 4-(methylsulfamoyl)benzoate
PubChem CID55404196
Molecular FormulaC16H14Cl2N2O5S
Molecular Weight417.27 g/mol
Exact Mass416.00
IUPAC Name[2-(2,5-dichloroanilino)-2-oxoethyl] 4-(methylsulfamoyl)benzoate
SMILESCNS(=O)(=O)c1ccc(C(=O)OCC(=O)Nc2cc(Cl)ccc2Cl)cc1
InChIInChI=1S/C16H14Cl2N2O5S/c1-19-26(23,24)12-5-2-10(3-6-12)16(22)25-9-15(21)20-14-8-11(17)4-7-13(14)18/h2-8,19H,9H2,1H3,(H,20,21)
InChIKeyYACITAXBXXSAPB-UHFFFAOYSA-N
XLogP2.70
TPSA101.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.27
LogP ≤ 52.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

[2-(2,5-dichloroanilino)-2-oxoethyl] 2-chloro-5-methylsulfonylbenzoate
CID 2503052
[2-(5-chloro-2-methylanilino)-2-oxoethyl] 4-methylsulfonylbenzoate
CID 2669391
[2-(2-bromo-4-methylanilino)-2-oxoethyl] 4-(methylsulfamoyl)benzoate
CID 46609022
[2-(2,5-dichloroanilino)-2-oxoethyl] 4-(trifluoromethoxy)benzoate
CID 2419920
[2-(2,5-dichloroanilino)-2-oxoethyl] 4-(propan-2-yloxymethyl)benzoate
CID 8986234
[2-(2-chloro-5-methylsulfonylanilino)-2-oxoethyl] 4-(hydroxymethyl)benzoate
CID 7871878
[2-(5-chloro-2-cyanoanilino)-2-oxoethyl] 4-methylsulfonylbenzoate
CID 2670497
[2-(2-chloro-5-methylsulfonylanilino)-2-oxoethyl] 4-cyanobenzoate
CID 2662041
[2-(5-chloro-2-methylanilino)-2-oxoethyl] 4-(difluoromethylsulfonyl)benzoate
CID 2499544
[2-(2-chloro-5-methylsulfonylanilino)-2-oxoethyl] 4-propan-2-yloxybenzoate
CID 2662154
[2-(2,5-dichloroanilino)-2-oxoethyl] furan-3-carboxylate
CID 26984403
[2-(5-chloro-2-fluoroanilino)-2-oxoethyl] 4-(furan-2-ylmethylsulfamoyl)benzoate
CID 16526843

Frequently Asked Questions

What is the IUPAC name of [2-(2,5-dichloroanilino)-2-oxoethyl] 4-(methylsulfamoyl)benzoate?
The IUPAC name of [2-(2,5-dichloroanilino)-2-oxoethyl] 4-(methylsulfamoyl)benzoate (CID 55404196) is [2-(2,5-dichloroanilino)-2-oxoethyl] 4-(methylsulfamoyl)benzoate.
What is the SMILES notation for [2-(2,5-dichloroanilino)-2-oxoethyl] 4-(methylsulfamoyl)benzoate?
The canonical SMILES for [2-(2,5-dichloroanilino)-2-oxoethyl] 4-(methylsulfamoyl)benzoate is CNS(=O)(=O)c1ccc(C(=O)OCC(=O)Nc2cc(Cl)ccc2Cl)cc1.
What is the InChIKey of [2-(2,5-dichloroanilino)-2-oxoethyl] 4-(methylsulfamoyl)benzoate?
The InChIKey is YACITAXBXXSAPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14Cl2N2O5S/c1-19-26(23,24)12-5-2-10(3-6-12)16(22)25-9-15(21)20-14-8-11(17)4-7-13(14)18/h2-8,19H,9H2,1H3,(H,20,21).
What are the key properties of [2-(2,5-dichloroanilino)-2-oxoethyl] 4-(methylsulfamoyl)benzoate?
[2-(2,5-dichloroanilino)-2-oxoethyl] 4-(methylsulfamoyl)benzoate has a molecular weight of 417.27 g/mol, XLogP of 2.70, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,5-dichloroanilino)-2-oxoethyl] 4-(methylsulfamoyl)benzoate is sourced from PubChem (CID 55404196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).