[2-(2,4-dimethylanilino)-2-oxoethyl] 4-chloro-3-[(4-chlorophenyl)-methylsulfamoyl]benzoate

C24H22Cl2N2O5S — CID 2378522

IUPAC[2-(2,4-dimethylanilino)-2-oxoethyl] 4-chloro-3-[(4-chlorophenyl)-methylsulfamoyl]benzoate
SMILESCc1ccc(NC(=O)COC(=O)c2ccc(Cl)c(S(=O)(=O)N(C)c3ccc(Cl)cc3)c2)c(C)c1
InChIInChI=1S/C24H22Cl2N2O5S/c1-15-4-11-21(16(2)12-15)27-23(29)14-33-24(30)17-5-10-20(26)22(13-17)34(31,32)28(3)19-8-6-18(25)7-9-19/h4-13H,14H2,1-3H3,(H,27,29)
InChIKeyGAPQPXYWRLICJL-UHFFFAOYSA-N
MW521.42 g/mol
LogP5.23
Rot. Bonds7

About [2-(2,4-dimethylanilino)-2-oxoethyl] 4-chloro-3-[(4-chlorophenyl)-methylsulfamoyl]benzoate

[2-(2,4-dimethylanilino)-2-oxoethyl] 4-chloro-3-[(4-chlorophenyl)-methylsulfamoyl]benzoate (PubChem CID 2378522) has the molecular formula C24H22Cl2N2O5S and a molecular weight of 521.42 g/mol. Its IUPAC name is [2-(2,4-dimethylanilino)-2-oxoethyl] 4-chloro-3-[(4-chlorophenyl)-methylsulfamoyl]benzoate.

Molecular Properties

Compound Name[2-(2,4-dimethylanilino)-2-oxoethyl] 4-chloro-3-[(4-chlorophenyl)-methylsulfamoyl]benzoate
PubChem CID2378522
Molecular FormulaC24H22Cl2N2O5S
Molecular Weight521.42 g/mol
Exact Mass520.06
IUPAC Name[2-(2,4-dimethylanilino)-2-oxoethyl] 4-chloro-3-[(4-chlorophenyl)-methylsulfamoyl]benzoate
SMILESCc1ccc(NC(=O)COC(=O)c2ccc(Cl)c(S(=O)(=O)N(C)c3ccc(Cl)cc3)c2)c(C)c1
InChIInChI=1S/C24H22Cl2N2O5S/c1-15-4-11-21(16(2)12-15)27-23(29)14-33-24(30)17-5-10-20(26)22(13-17)34(31,32)28(3)19-8-6-18(25)7-9-19/h4-13H,14H2,1-3H3,(H,27,29)
InChIKeyGAPQPXYWRLICJL-UHFFFAOYSA-N
XLogP5.23
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.42
LogP ≤ 55.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [2-(2,4-dimethylanilino)-2-oxoethyl] 4-chloro-3-[(4-chlorophenyl)-methylsulfamoyl]benzoate with MolForge

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Related Compounds

[2-(4-chloro-2-methylanilino)-2-oxoethyl] 4-chloro-3-piperidin-1-ylsulfonylbenzoate
CID 42969806
[2-(2-bromo-4-methylanilino)-2-oxoethyl] 4-chloro-3-methylsulfonylbenzoate
CID 41423703
[2-(4-chloroanilino)-2-oxoethyl] 4-chloro-3-[methoxy(methyl)sulfamoyl]benzoate
CID 27738423
4-chloro-3-[(4-chlorophenyl)-methylsulfamoyl]-N-(2,3,4-trifluorophenyl)benzamide
CID 3439145
[2-(2,4-dimethylanilino)-2-oxoethyl] 3-[methyl(propan-2-yl)sulfamoyl]benzoate
CID 7753772
phenyl 4-chloro-3-[(4-chlorophenyl)-methylsulfamoyl]benzoate
CID 2668465
[2-(2-chloro-4-fluoroanilino)-2-oxoethyl] 4-chloro-3-(diethylsulfamoyl)benzoate
CID 2510780
[2-(2,4-dimethylanilino)-2-oxoethyl] naphthalene-2-carboxylate
CID 7980751
[2-(2,4-dimethylanilino)-2-oxoethyl] 5-(dimethylsulfamoyl)-2-fluorobenzoate
CID 7976443
3-O-[2-(2,4-dimethylanilino)-2-oxoethyl] 1-O-methyl benzene-1,3-dicarboxylate
CID 46860621
[2-(2,4-dimethylanilino)-2-oxoethyl] 2,6-dichlorobenzoate
CID 7723823
[2-(5-chloro-2-fluoroanilino)-2-oxoethyl] 4-chloro-3-sulfamoylbenzoate
CID 16537917

Frequently Asked Questions

What is the IUPAC name of [2-(2,4-dimethylanilino)-2-oxoethyl] 4-chloro-3-[(4-chlorophenyl)-methylsulfamoyl]benzoate?
The IUPAC name of [2-(2,4-dimethylanilino)-2-oxoethyl] 4-chloro-3-[(4-chlorophenyl)-methylsulfamoyl]benzoate (CID 2378522) is [2-(2,4-dimethylanilino)-2-oxoethyl] 4-chloro-3-[(4-chlorophenyl)-methylsulfamoyl]benzoate.
What is the SMILES notation for [2-(2,4-dimethylanilino)-2-oxoethyl] 4-chloro-3-[(4-chlorophenyl)-methylsulfamoyl]benzoate?
The canonical SMILES for [2-(2,4-dimethylanilino)-2-oxoethyl] 4-chloro-3-[(4-chlorophenyl)-methylsulfamoyl]benzoate is Cc1ccc(NC(=O)COC(=O)c2ccc(Cl)c(S(=O)(=O)N(C)c3ccc(Cl)cc3)c2)c(C)c1.
What is the InChIKey of [2-(2,4-dimethylanilino)-2-oxoethyl] 4-chloro-3-[(4-chlorophenyl)-methylsulfamoyl]benzoate?
The InChIKey is GAPQPXYWRLICJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22Cl2N2O5S/c1-15-4-11-21(16(2)12-15)27-23(29)14-33-24(30)17-5-10-20(26)22(13-17)34(31,32)28(3)19-8-6-18(25)7-9-19/h4-13H,14H2,1-3H3,(H,27,29).
What are the key properties of [2-(2,4-dimethylanilino)-2-oxoethyl] 4-chloro-3-[(4-chlorophenyl)-methylsulfamoyl]benzoate?
[2-(2,4-dimethylanilino)-2-oxoethyl] 4-chloro-3-[(4-chlorophenyl)-methylsulfamoyl]benzoate has a molecular weight of 521.42 g/mol, XLogP of 5.23, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,4-dimethylanilino)-2-oxoethyl] 4-chloro-3-[(4-chlorophenyl)-methylsulfamoyl]benzoate is sourced from PubChem (CID 2378522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).