[2-[4-chloro-3-(dimethylsulfamoyl)anilino]-2-oxoethyl] 2-naphthalen-1-ylacetate

C22H21ClN2O5S — CID 3415366

IUPAC[2-[4-chloro-3-(dimethylsulfamoyl)anilino]-2-oxoethyl] 2-naphthalen-1-ylacetate
SMILESCN(C)S(=O)(=O)c1cc(NC(=O)COC(=O)Cc2cccc3ccccc23)ccc1Cl
InChIInChI=1S/C22H21ClN2O5S/c1-25(2)31(28,29)20-13-17(10-11-19(20)23)24-21(26)14-30-22(27)12-16-8-5-7-15-6-3-4-9-18(15)16/h3-11,13H,12,14H2,1-2H3,(H,24,26)
InChIKeyIFKMZBOAQLTCCK-UHFFFAOYSA-N
MW460.94 g/mol
LogP3.47
Rot. Bonds7

About [2-[4-chloro-3-(dimethylsulfamoyl)anilino]-2-oxoethyl] 2-naphthalen-1-ylacetate

[2-[4-chloro-3-(dimethylsulfamoyl)anilino]-2-oxoethyl] 2-naphthalen-1-ylacetate (PubChem CID 3415366) has the molecular formula C22H21ClN2O5S and a molecular weight of 460.94 g/mol. Its IUPAC name is [2-[4-chloro-3-(dimethylsulfamoyl)anilino]-2-oxoethyl] 2-naphthalen-1-ylacetate.

Molecular Properties

Compound Name[2-[4-chloro-3-(dimethylsulfamoyl)anilino]-2-oxoethyl] 2-naphthalen-1-ylacetate
PubChem CID3415366
Molecular FormulaC22H21ClN2O5S
Molecular Weight460.94 g/mol
Exact Mass460.09
IUPAC Name[2-[4-chloro-3-(dimethylsulfamoyl)anilino]-2-oxoethyl] 2-naphthalen-1-ylacetate
SMILESCN(C)S(=O)(=O)c1cc(NC(=O)COC(=O)Cc2cccc3ccccc23)ccc1Cl
InChIInChI=1S/C22H21ClN2O5S/c1-25(2)31(28,29)20-13-17(10-11-19(20)23)24-21(26)14-30-22(27)12-16-8-5-7-15-6-3-4-9-18(15)16/h3-11,13H,12,14H2,1-2H3,(H,24,26)
InChIKeyIFKMZBOAQLTCCK-UHFFFAOYSA-N
XLogP3.47
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.94
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[2-(2-Methyl-5-morpholin-4-ylsulfonylanilino)-2-oxoethyl] 2-(4-chlorophenyl)acetate
CID 3992685
[2-(4-Chloro-3-morpholin-4-ylsulfonylanilino)-2-oxoethyl] 2-(2-bicyclo[2.2.1]heptanyl)acetate
CID 4004588
N-[4-chloro-3-(morpholine-4-sulfonyl)phenyl]naphthalene-1-carboxamide
CID 4877853
[2-[4-Chloro-3-(dimethylsulfamoyl)anilino]-2-oxoethyl] 2-phenylacetate
CID 5024516
[2-[4-Chloro-3-(dimethylsulfamoyl)anilino]-2-oxoethyl] 2-(4-bromophenyl)acetate
CID 5038567
[2-[4-Chloro-3-(dimethylsulfamoyl)anilino]-2-oxoethyl] 2-(2-bicyclo[2.2.1]heptanyl)acetate
CID 4150984
[2-[4-Chloro-3-(dimethylsulfamoyl)anilino]-2-oxoethyl] 2-(2,4-dichlorophenyl)acetate
CID 3258848
[2-[4-Chloro-3-(dimethylsulfamoyl)anilino]-2-oxoethyl] 3-phenylpropanoate
CID 3565730
[2-(2-Methyl-5-piperidin-1-ylsulfonylanilino)-2-oxoethyl] 2-(4-chlorophenyl)acetate
CID 5211551
[2-(2-Methyl-5-piperidin-1-ylsulfonylanilino)-2-oxoethyl] 2-naphthalen-1-ylacetate
CID 4265158
[2-[4-Chloro-3-(dimethylsulfamoyl)anilino]-2-oxoethyl] 2-phenylbutanoate
CID 4423705
[2-(2-Chloro-5-piperidin-1-ylsulfonylanilino)-2-oxoethyl] 2-phenylacetate
CID 24980632

Frequently Asked Questions

What is the IUPAC name of [2-[4-chloro-3-(dimethylsulfamoyl)anilino]-2-oxoethyl] 2-naphthalen-1-ylacetate?
The IUPAC name of [2-[4-chloro-3-(dimethylsulfamoyl)anilino]-2-oxoethyl] 2-naphthalen-1-ylacetate (CID 3415366) is [2-[4-chloro-3-(dimethylsulfamoyl)anilino]-2-oxoethyl] 2-naphthalen-1-ylacetate.
What is the SMILES notation for [2-[4-chloro-3-(dimethylsulfamoyl)anilino]-2-oxoethyl] 2-naphthalen-1-ylacetate?
The canonical SMILES for [2-[4-chloro-3-(dimethylsulfamoyl)anilino]-2-oxoethyl] 2-naphthalen-1-ylacetate is CN(C)S(=O)(=O)c1cc(NC(=O)COC(=O)Cc2cccc3ccccc23)ccc1Cl.
What is the InChIKey of [2-[4-chloro-3-(dimethylsulfamoyl)anilino]-2-oxoethyl] 2-naphthalen-1-ylacetate?
The InChIKey is IFKMZBOAQLTCCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21ClN2O5S/c1-25(2)31(28,29)20-13-17(10-11-19(20)23)24-21(26)14-30-22(27)12-16-8-5-7-15-6-3-4-9-18(15)16/h3-11,13H,12,14H2,1-2H3,(H,24,26).
What are the key properties of [2-[4-chloro-3-(dimethylsulfamoyl)anilino]-2-oxoethyl] 2-naphthalen-1-ylacetate?
[2-[4-chloro-3-(dimethylsulfamoyl)anilino]-2-oxoethyl] 2-naphthalen-1-ylacetate has a molecular weight of 460.94 g/mol, XLogP of 3.47, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-chloro-3-(dimethylsulfamoyl)anilino]-2-oxoethyl] 2-naphthalen-1-ylacetate is sourced from PubChem (CID 3415366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).