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

C19H21ClN2O5S2 — CID 4057883

IUPAC[2-[3-(dimethylsulfamoyl)anilino]-2-oxoethyl] 3-(4-chlorophenyl)sulfanylpropanoate
SMILESCN(C)S(=O)(=O)c1cccc(NC(=O)COC(=O)CCSc2ccc(Cl)cc2)c1
InChIInChI=1S/C19H21ClN2O5S2/c1-22(2)29(25,26)17-5-3-4-15(12-17)21-18(23)13-27-19(24)10-11-28-16-8-6-14(20)7-9-16/h3-9,12H,10-11,13H2,1-2H3,(H,21,23)
InChIKeyJKWWMRSQPUBFHL-UHFFFAOYSA-N
MW456.97 g/mol
LogP3.25
Rot. Bonds9

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

[2-[3-(dimethylsulfamoyl)anilino]-2-oxoethyl] 3-(4-chlorophenyl)sulfanylpropanoate (PubChem CID 4057883) has the molecular formula C19H21ClN2O5S2 and a molecular weight of 456.97 g/mol. Its IUPAC name is [2-[3-(dimethylsulfamoyl)anilino]-2-oxoethyl] 3-(4-chlorophenyl)sulfanylpropanoate.

Molecular Properties

Compound Name[2-[3-(dimethylsulfamoyl)anilino]-2-oxoethyl] 3-(4-chlorophenyl)sulfanylpropanoate
PubChem CID4057883
Molecular FormulaC19H21ClN2O5S2
Molecular Weight456.97 g/mol
Exact Mass456.06
IUPAC Name[2-[3-(dimethylsulfamoyl)anilino]-2-oxoethyl] 3-(4-chlorophenyl)sulfanylpropanoate
SMILESCN(C)S(=O)(=O)c1cccc(NC(=O)COC(=O)CCSc2ccc(Cl)cc2)c1
InChIInChI=1S/C19H21ClN2O5S2/c1-22(2)29(25,26)17-5-3-4-15(12-17)21-18(23)13-27-19(24)10-11-28-16-8-6-14(20)7-9-16/h3-9,12H,10-11,13H2,1-2H3,(H,21,23)
InChIKeyJKWWMRSQPUBFHL-UHFFFAOYSA-N
XLogP3.25
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.97
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[2-(3-acetamidoanilino)-2-oxoethyl] 3-(4-chlorophenyl)sulfanylpropanoate
CID 7840800
[2-[3-(dimethylsulfamoyl)anilino]-2-oxoethyl] 4-[(4-chlorophenyl)sulfanylmethyl]benzoate
CID 5004260
[2-[4-(dimethylsulfamoyl)anilino]-2-oxoethyl] 2-(4-chlorophenyl)sulfanylacetate
CID 2524496
[2-[3-(dimethylsulfamoyl)anilino]-2-oxoethyl] 5-chloro-1-benzofuran-2-carboxylate
CID 27998324
N-[3-(dimethylsulfamoyl)phenyl]-4-phenylsulfanylbutanamide
CID 4780433
[2-(3-methoxyanilino)-2-oxoethyl] 4-(4-chlorophenyl)sulfanylbutanoate
CID 7191781
[2-(3-cyanoanilino)-2-oxoethyl] 4-(4-chlorophenyl)sulfanylbutanoate
CID 7191792
[2-[3-(dimethylsulfamoyl)anilino]-2-oxoethyl] 2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetate
CID 18276437
2-[4-(4-chlorobenzoyl)phenoxy]-N-[3-(dimethylsulfamoyl)phenyl]acetamide
CID 4884299
2-(3,5-dichlorophenoxy)-N-[3-(dimethylsulfamoyl)phenyl]acetamide
CID 7848506
[2-(3-acetamidoanilino)-2-oxoethyl] 3-phenylsulfanylpropanoate
CID 8821487
[2-[3-(dimethylsulfamoyl)anilino]-2-oxoethyl] 2-(2,3-dimethylphenoxy)acetate
CID 7982096

Frequently Asked Questions

What is the IUPAC name of [2-[3-(dimethylsulfamoyl)anilino]-2-oxoethyl] 3-(4-chlorophenyl)sulfanylpropanoate?
The IUPAC name of [2-[3-(dimethylsulfamoyl)anilino]-2-oxoethyl] 3-(4-chlorophenyl)sulfanylpropanoate (CID 4057883) is [2-[3-(dimethylsulfamoyl)anilino]-2-oxoethyl] 3-(4-chlorophenyl)sulfanylpropanoate.
What is the SMILES notation for [2-[3-(dimethylsulfamoyl)anilino]-2-oxoethyl] 3-(4-chlorophenyl)sulfanylpropanoate?
The canonical SMILES for [2-[3-(dimethylsulfamoyl)anilino]-2-oxoethyl] 3-(4-chlorophenyl)sulfanylpropanoate is CN(C)S(=O)(=O)c1cccc(NC(=O)COC(=O)CCSc2ccc(Cl)cc2)c1.
What is the InChIKey of [2-[3-(dimethylsulfamoyl)anilino]-2-oxoethyl] 3-(4-chlorophenyl)sulfanylpropanoate?
The InChIKey is JKWWMRSQPUBFHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21ClN2O5S2/c1-22(2)29(25,26)17-5-3-4-15(12-17)21-18(23)13-27-19(24)10-11-28-16-8-6-14(20)7-9-16/h3-9,12H,10-11,13H2,1-2H3,(H,21,23).
What are the key properties of [2-[3-(dimethylsulfamoyl)anilino]-2-oxoethyl] 3-(4-chlorophenyl)sulfanylpropanoate?
[2-[3-(dimethylsulfamoyl)anilino]-2-oxoethyl] 3-(4-chlorophenyl)sulfanylpropanoate has a molecular weight of 456.97 g/mol, XLogP of 3.25, 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] 3-(4-chlorophenyl)sulfanylpropanoate is sourced from PubChem (CID 4057883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).