[2-[3-(dimethylsulfamoyl)anilino]-2-oxoethyl] 4-[(4-chlorophenyl)sulfanylmethyl]benzoate

C24H23ClN2O5S2 — CID 5004260

IUPAC[2-[3-(dimethylsulfamoyl)anilino]-2-oxoethyl] 4-[(4-chlorophenyl)sulfanylmethyl]benzoate
SMILESCN(C)S(=O)(=O)c1cccc(NC(=O)COC(=O)c2ccc(CSc3ccc(Cl)cc3)cc2)c1
InChIInChI=1S/C24H23ClN2O5S2/c1-27(2)34(30,31)22-5-3-4-20(14-22)26-23(28)15-32-24(29)18-8-6-17(7-9-18)16-33-21-12-10-19(25)11-13-21/h3-14H,15-16H2,1-2H3,(H,26,28)
InChIKeyIYPWWJQHWYQCCK-UHFFFAOYSA-N
MW519.04 g/mol
LogP4.68
Rot. Bonds9

About [2-[3-(dimethylsulfamoyl)anilino]-2-oxoethyl] 4-[(4-chlorophenyl)sulfanylmethyl]benzoate

[2-[3-(dimethylsulfamoyl)anilino]-2-oxoethyl] 4-[(4-chlorophenyl)sulfanylmethyl]benzoate (PubChem CID 5004260) has the molecular formula C24H23ClN2O5S2 and a molecular weight of 519.04 g/mol. Its IUPAC name is [2-[3-(dimethylsulfamoyl)anilino]-2-oxoethyl] 4-[(4-chlorophenyl)sulfanylmethyl]benzoate.

Molecular Properties

Compound Name[2-[3-(dimethylsulfamoyl)anilino]-2-oxoethyl] 4-[(4-chlorophenyl)sulfanylmethyl]benzoate
PubChem CID5004260
Molecular FormulaC24H23ClN2O5S2
Molecular Weight519.04 g/mol
Exact Mass518.07
IUPAC Name[2-[3-(dimethylsulfamoyl)anilino]-2-oxoethyl] 4-[(4-chlorophenyl)sulfanylmethyl]benzoate
SMILESCN(C)S(=O)(=O)c1cccc(NC(=O)COC(=O)c2ccc(CSc3ccc(Cl)cc3)cc2)c1
InChIInChI=1S/C24H23ClN2O5S2/c1-27(2)34(30,31)22-5-3-4-20(14-22)26-23(28)15-32-24(29)18-8-6-17(7-9-18)16-33-21-12-10-19(25)11-13-21/h3-14H,15-16H2,1-2H3,(H,26,28)
InChIKeyIYPWWJQHWYQCCK-UHFFFAOYSA-N
XLogP4.68
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.04
LogP ≤ 54.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[2-oxo-2-(3-sulfamoylanilino)ethyl] 4-[(4-chlorophenyl)sulfanylmethyl]benzoate
CID 42120073
[2-[3-(dimethylsulfamoyl)anilino]-2-oxoethyl] 3-(4-chlorophenyl)sulfanylpropanoate
CID 4057883
[2-[3-(dimethylsulfamoyl)anilino]-2-oxoethyl] 3-hydroxybenzoate
CID 7790208
[2-[3-(dimethylsulfamoyl)anilino]-2-oxoethyl] 4-[2-hydroxyethyl(methyl)sulfamoyl]benzoate
CID 166207634
[2-[3-(dimethylsulfamoyl)anilino]-2-oxoethyl] 5-chloro-1-benzofuran-2-carboxylate
CID 27998324
2-[4-(4-chlorobenzoyl)phenoxy]-N-[3-(dimethylsulfamoyl)phenyl]acetamide
CID 4884299
[2-[3-(dimethylsulfamoyl)anilino]-2-oxoethyl] 2-chloro-4,5-difluorobenzoate
CID 16528295
[2-(3,5-dichloroanilino)-2-oxoethyl] 4-(dimethylsulfamoyl)benzoate
CID 2115425
[2-(2,4-dichloroanilino)-2-oxoethyl] 4-[(4-chlorophenyl)sulfanylmethyl]benzoate
CID 4854090
[2-[3-(dimethylsulfamoyl)anilino]-2-oxoethyl] 4-chloropyridine-2-carboxylate
CID 8906032
[2-(3-cyanoanilino)-2-oxoethyl] 3-(dimethylsulfamoyl)benzoate
CID 7666980
[2-[3-(dimethylsulfamoyl)anilino]-2-oxoethyl] 5-bromopyridine-3-carboxylate
CID 3502658

Frequently Asked Questions

What is the IUPAC name of [2-[3-(dimethylsulfamoyl)anilino]-2-oxoethyl] 4-[(4-chlorophenyl)sulfanylmethyl]benzoate?
The IUPAC name of [2-[3-(dimethylsulfamoyl)anilino]-2-oxoethyl] 4-[(4-chlorophenyl)sulfanylmethyl]benzoate (CID 5004260) is [2-[3-(dimethylsulfamoyl)anilino]-2-oxoethyl] 4-[(4-chlorophenyl)sulfanylmethyl]benzoate.
What is the SMILES notation for [2-[3-(dimethylsulfamoyl)anilino]-2-oxoethyl] 4-[(4-chlorophenyl)sulfanylmethyl]benzoate?
The canonical SMILES for [2-[3-(dimethylsulfamoyl)anilino]-2-oxoethyl] 4-[(4-chlorophenyl)sulfanylmethyl]benzoate is CN(C)S(=O)(=O)c1cccc(NC(=O)COC(=O)c2ccc(CSc3ccc(Cl)cc3)cc2)c1.
What is the InChIKey of [2-[3-(dimethylsulfamoyl)anilino]-2-oxoethyl] 4-[(4-chlorophenyl)sulfanylmethyl]benzoate?
The InChIKey is IYPWWJQHWYQCCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23ClN2O5S2/c1-27(2)34(30,31)22-5-3-4-20(14-22)26-23(28)15-32-24(29)18-8-6-17(7-9-18)16-33-21-12-10-19(25)11-13-21/h3-14H,15-16H2,1-2H3,(H,26,28).
What are the key properties of [2-[3-(dimethylsulfamoyl)anilino]-2-oxoethyl] 4-[(4-chlorophenyl)sulfanylmethyl]benzoate?
[2-[3-(dimethylsulfamoyl)anilino]-2-oxoethyl] 4-[(4-chlorophenyl)sulfanylmethyl]benzoate has a molecular weight of 519.04 g/mol, XLogP of 4.68, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[3-(dimethylsulfamoyl)anilino]-2-oxoethyl] 4-[(4-chlorophenyl)sulfanylmethyl]benzoate is sourced from PubChem (CID 5004260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).