[2-(5-chloro-2-cyanoanilino)-2-oxoethyl] 2-chloro-5-[(2-methoxyphenyl)-methylsulfamoyl]benzoate

C24H19Cl2N3O6S — CID 2368499

IUPAC[2-(5-chloro-2-cyanoanilino)-2-oxoethyl] 2-chloro-5-[(2-methoxyphenyl)-methylsulfamoyl]benzoate
SMILESCOc1ccccc1N(C)S(=O)(=O)c1ccc(Cl)c(C(=O)OCC(=O)Nc2cc(Cl)ccc2C#N)c1
InChIInChI=1S/C24H19Cl2N3O6S/c1-29(21-5-3-4-6-22(21)34-2)36(32,33)17-9-10-19(26)18(12-17)24(31)35-14-23(30)28-20-11-16(25)8-7-15(20)13-27/h3-12H,14H2,1-2H3,(H,28,30)
InChIKeyXUCVPJQZFUMHNZ-UHFFFAOYSA-N
MW548.40 g/mol
LogP4.49
Rot. Bonds8

About [2-(5-chloro-2-cyanoanilino)-2-oxoethyl] 2-chloro-5-[(2-methoxyphenyl)-methylsulfamoyl]benzoate

[2-(5-chloro-2-cyanoanilino)-2-oxoethyl] 2-chloro-5-[(2-methoxyphenyl)-methylsulfamoyl]benzoate (PubChem CID 2368499) has the molecular formula C24H19Cl2N3O6S and a molecular weight of 548.40 g/mol. Its IUPAC name is [2-(5-chloro-2-cyanoanilino)-2-oxoethyl] 2-chloro-5-[(2-methoxyphenyl)-methylsulfamoyl]benzoate.

Molecular Properties

Compound Name[2-(5-chloro-2-cyanoanilino)-2-oxoethyl] 2-chloro-5-[(2-methoxyphenyl)-methylsulfamoyl]benzoate
PubChem CID2368499
Molecular FormulaC24H19Cl2N3O6S
Molecular Weight548.40 g/mol
Exact Mass547.04
IUPAC Name[2-(5-chloro-2-cyanoanilino)-2-oxoethyl] 2-chloro-5-[(2-methoxyphenyl)-methylsulfamoyl]benzoate
SMILESCOc1ccccc1N(C)S(=O)(=O)c1ccc(Cl)c(C(=O)OCC(=O)Nc2cc(Cl)ccc2C#N)c1
InChIInChI=1S/C24H19Cl2N3O6S/c1-29(21-5-3-4-6-22(21)34-2)36(32,33)17-9-10-19(26)18(12-17)24(31)35-14-23(30)28-20-11-16(25)8-7-15(20)13-27/h3-12H,14H2,1-2H3,(H,28,30)
InChIKeyXUCVPJQZFUMHNZ-UHFFFAOYSA-N
XLogP4.49
TPSA125.80 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500548.40
LogP ≤ 54.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

[2-(5-chloro-2-cyanoanilino)-2-oxoethyl] 2-chloro-5-methylsulfonylbenzoate
CID 2503037
[2-(butylamino)-2-oxoethyl] 2-chloro-5-[(2-methoxyphenyl)-methylsulfamoyl]benzoate
CID 2614350
[2-(2,4-dichloroanilino)-2-oxoethyl] 2-chloro-5-(dimethylsulfamoyl)benzoate
CID 2524372
[2-(5-chloro-2-cyanoanilino)-2-oxoethyl] 2,5-dimethoxybenzoate
CID 7586763
[2-(2-cyanoanilino)-2-oxoethyl] 5-chloro-2-methoxybenzoate
CID 2614904
[2-(2-nitroanilino)-2-oxoethyl] 4-[(2-methoxyphenyl)-methylsulfamoyl]benzoate
CID 29143572
[2-[[(1S,2R,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 2-chloro-5-[(2-methoxyphenyl)-methylsulfamoyl]benzoate
CID 51665636
[2-[[(1S,2R,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 2-chloro-5-[(2-methoxyphenyl)-methylsulfamoyl]benzoate
CID 51665635
[2-(5-chloro-2-cyanoanilino)-2-oxoethyl] 4-methylsulfonylbenzoate
CID 2670497
[2-(2-ethoxyanilino)-2-oxoethyl] 2-chloro-5-(dimethylsulfamoyl)benzoate
CID 2523972
[2-(2-methoxy-5-methylanilino)-2-oxoethyl] 4-[(2-methoxyphenyl)-methylsulfamoyl]benzoate
CID 55317217
[2-(5-chloro-2-cyanoanilino)-2-oxoethyl] benzoate
CID 2517138

Frequently Asked Questions

What is the IUPAC name of [2-(5-chloro-2-cyanoanilino)-2-oxoethyl] 2-chloro-5-[(2-methoxyphenyl)-methylsulfamoyl]benzoate?
The IUPAC name of [2-(5-chloro-2-cyanoanilino)-2-oxoethyl] 2-chloro-5-[(2-methoxyphenyl)-methylsulfamoyl]benzoate (CID 2368499) is [2-(5-chloro-2-cyanoanilino)-2-oxoethyl] 2-chloro-5-[(2-methoxyphenyl)-methylsulfamoyl]benzoate.
What is the SMILES notation for [2-(5-chloro-2-cyanoanilino)-2-oxoethyl] 2-chloro-5-[(2-methoxyphenyl)-methylsulfamoyl]benzoate?
The canonical SMILES for [2-(5-chloro-2-cyanoanilino)-2-oxoethyl] 2-chloro-5-[(2-methoxyphenyl)-methylsulfamoyl]benzoate is COc1ccccc1N(C)S(=O)(=O)c1ccc(Cl)c(C(=O)OCC(=O)Nc2cc(Cl)ccc2C#N)c1.
What is the InChIKey of [2-(5-chloro-2-cyanoanilino)-2-oxoethyl] 2-chloro-5-[(2-methoxyphenyl)-methylsulfamoyl]benzoate?
The InChIKey is XUCVPJQZFUMHNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19Cl2N3O6S/c1-29(21-5-3-4-6-22(21)34-2)36(32,33)17-9-10-19(26)18(12-17)24(31)35-14-23(30)28-20-11-16(25)8-7-15(20)13-27/h3-12H,14H2,1-2H3,(H,28,30).
What are the key properties of [2-(5-chloro-2-cyanoanilino)-2-oxoethyl] 2-chloro-5-[(2-methoxyphenyl)-methylsulfamoyl]benzoate?
[2-(5-chloro-2-cyanoanilino)-2-oxoethyl] 2-chloro-5-[(2-methoxyphenyl)-methylsulfamoyl]benzoate has a molecular weight of 548.40 g/mol, XLogP of 4.49, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(5-chloro-2-cyanoanilino)-2-oxoethyl] 2-chloro-5-[(2-methoxyphenyl)-methylsulfamoyl]benzoate is sourced from PubChem (CID 2368499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).