[2-(4-methylanilino)-2-oxoethyl] 3-[(3-chlorophenyl)-methylsulfamoyl]benzoate

C23H21ClN2O5S — CID 42965242

IUPAC[2-(4-methylanilino)-2-oxoethyl] 3-[(3-chlorophenyl)-methylsulfamoyl]benzoate
SMILESCc1ccc(NC(=O)COC(=O)c2cccc(S(=O)(=O)N(C)c3cccc(Cl)c3)c2)cc1
InChIInChI=1S/C23H21ClN2O5S/c1-16-9-11-19(12-10-16)25-22(27)15-31-23(28)17-5-3-8-21(13-17)32(29,30)26(2)20-7-4-6-18(24)14-20/h3-14H,15H2,1-2H3,(H,25,27)
InChIKeyGZQUVJRBQVEYFA-UHFFFAOYSA-N
MW472.95 g/mol
LogP4.27
Rot. Bonds7

About [2-(4-methylanilino)-2-oxoethyl] 3-[(3-chlorophenyl)-methylsulfamoyl]benzoate

[2-(4-methylanilino)-2-oxoethyl] 3-[(3-chlorophenyl)-methylsulfamoyl]benzoate (PubChem CID 42965242) has the molecular formula C23H21ClN2O5S and a molecular weight of 472.95 g/mol. Its IUPAC name is [2-(4-methylanilino)-2-oxoethyl] 3-[(3-chlorophenyl)-methylsulfamoyl]benzoate.

Molecular Properties

Compound Name[2-(4-methylanilino)-2-oxoethyl] 3-[(3-chlorophenyl)-methylsulfamoyl]benzoate
PubChem CID42965242
Molecular FormulaC23H21ClN2O5S
Molecular Weight472.95 g/mol
Exact Mass472.09
IUPAC Name[2-(4-methylanilino)-2-oxoethyl] 3-[(3-chlorophenyl)-methylsulfamoyl]benzoate
SMILESCc1ccc(NC(=O)COC(=O)c2cccc(S(=O)(=O)N(C)c3cccc(Cl)c3)c2)cc1
InChIInChI=1S/C23H21ClN2O5S/c1-16-9-11-19(12-10-16)25-22(27)15-31-23(28)17-5-3-8-21(13-17)32(29,30)26(2)20-7-4-6-18(24)14-20/h3-14H,15H2,1-2H3,(H,25,27)
InChIKeyGZQUVJRBQVEYFA-UHFFFAOYSA-N
XLogP4.27
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.95
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[2-(3-fluoro-4-methylanilino)-2-oxoethyl] 3-[(3-chlorophenyl)-methylsulfamoyl]benzoate
CID 16535032
[2-oxo-2-(propylamino)ethyl] 3-[(3-chlorophenyl)-methylsulfamoyl]benzoate
CID 16535046
[2-(2,5-difluoroanilino)-2-oxoethyl] 3-[(3-chlorophenyl)-methylsulfamoyl]benzoate
CID 29155226
[2-(2-methoxyphenyl)-2-oxoethyl] 3-[(3-chlorophenyl)-methylsulfamoyl]benzoate
CID 16535037
[2-(methylcarbamoylamino)-2-oxoethyl] 3-[methyl-(4-methylphenyl)sulfamoyl]benzoate
CID 2604550
[2-oxo-2-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]ethyl] 3-[methyl(phenyl)sulfamoyl]benzoate
CID 24981815
[2-(4-methylphenyl)-2-oxoethyl] 3-[methyl(phenyl)sulfamoyl]benzoate
CID 32698494
[2-(4-fluoro-3-nitroanilino)-2-oxoethyl] 3-[methyl(phenyl)sulfamoyl]benzoate
CID 2577813
[2-[3-[methyl(phenyl)sulfamoyl]anilino]-2-oxoethyl] 3-fluorobenzoate
CID 18777850
(4-carbamoylphenyl)methyl 3-[(3-chlorophenyl)-methylsulfamoyl]benzoate
CID 27347939
[2-[4-(methylcarbamoyl)anilino]-2-oxoethyl] 3-(dimethylsulfamoyl)benzoate
CID 9017786
[2-(4-methylanilino)-2-oxoethyl] 3-pyrrolidin-1-ylsulfonylbenzoate
CID 2509221

Frequently Asked Questions

What is the IUPAC name of [2-(4-methylanilino)-2-oxoethyl] 3-[(3-chlorophenyl)-methylsulfamoyl]benzoate?
The IUPAC name of [2-(4-methylanilino)-2-oxoethyl] 3-[(3-chlorophenyl)-methylsulfamoyl]benzoate (CID 42965242) is [2-(4-methylanilino)-2-oxoethyl] 3-[(3-chlorophenyl)-methylsulfamoyl]benzoate.
What is the SMILES notation for [2-(4-methylanilino)-2-oxoethyl] 3-[(3-chlorophenyl)-methylsulfamoyl]benzoate?
The canonical SMILES for [2-(4-methylanilino)-2-oxoethyl] 3-[(3-chlorophenyl)-methylsulfamoyl]benzoate is Cc1ccc(NC(=O)COC(=O)c2cccc(S(=O)(=O)N(C)c3cccc(Cl)c3)c2)cc1.
What is the InChIKey of [2-(4-methylanilino)-2-oxoethyl] 3-[(3-chlorophenyl)-methylsulfamoyl]benzoate?
The InChIKey is GZQUVJRBQVEYFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21ClN2O5S/c1-16-9-11-19(12-10-16)25-22(27)15-31-23(28)17-5-3-8-21(13-17)32(29,30)26(2)20-7-4-6-18(24)14-20/h3-14H,15H2,1-2H3,(H,25,27).
What are the key properties of [2-(4-methylanilino)-2-oxoethyl] 3-[(3-chlorophenyl)-methylsulfamoyl]benzoate?
[2-(4-methylanilino)-2-oxoethyl] 3-[(3-chlorophenyl)-methylsulfamoyl]benzoate has a molecular weight of 472.95 g/mol, XLogP of 4.27, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-methylanilino)-2-oxoethyl] 3-[(3-chlorophenyl)-methylsulfamoyl]benzoate is sourced from PubChem (CID 42965242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).