[2-[1-(2,4-dichlorophenyl)ethylamino]-2-oxoethyl] 3-[4-(methylsulfamoyl)phenyl]propanoate

C20H22Cl2N2O5S — CID 55367144

IUPAC[2-[1-(2,4-dichlorophenyl)ethylamino]-2-oxoethyl] 3-[4-(methylsulfamoyl)phenyl]propanoate
SMILESCNS(=O)(=O)c1ccc(CCC(=O)OCC(=O)NC(C)c2ccc(Cl)cc2Cl)cc1
InChIInChI=1S/C20H22Cl2N2O5S/c1-13(17-9-6-15(21)11-18(17)22)24-19(25)12-29-20(26)10-5-14-3-7-16(8-4-14)30(27,28)23-2/h3-4,6-9,11,13,23H,5,10,12H2,1-2H3,(H,24,25)
InChIKeyLMQHBLBWETZLMM-UHFFFAOYSA-N
MW473.38 g/mol
LogP3.25
Rot. Bonds9

About [2-[1-(2,4-dichlorophenyl)ethylamino]-2-oxoethyl] 3-[4-(methylsulfamoyl)phenyl]propanoate

[2-[1-(2,4-dichlorophenyl)ethylamino]-2-oxoethyl] 3-[4-(methylsulfamoyl)phenyl]propanoate (PubChem CID 55367144) has the molecular formula C20H22Cl2N2O5S and a molecular weight of 473.38 g/mol. Its IUPAC name is [2-[1-(2,4-dichlorophenyl)ethylamino]-2-oxoethyl] 3-[4-(methylsulfamoyl)phenyl]propanoate.

Molecular Properties

Compound Name[2-[1-(2,4-dichlorophenyl)ethylamino]-2-oxoethyl] 3-[4-(methylsulfamoyl)phenyl]propanoate
PubChem CID55367144
Molecular FormulaC20H22Cl2N2O5S
Molecular Weight473.38 g/mol
Exact Mass472.06
IUPAC Name[2-[1-(2,4-dichlorophenyl)ethylamino]-2-oxoethyl] 3-[4-(methylsulfamoyl)phenyl]propanoate
SMILESCNS(=O)(=O)c1ccc(CCC(=O)OCC(=O)NC(C)c2ccc(Cl)cc2Cl)cc1
InChIInChI=1S/C20H22Cl2N2O5S/c1-13(17-9-6-15(21)11-18(17)22)24-19(25)12-29-20(26)10-5-14-3-7-16(8-4-14)30(27,28)23-2/h3-4,6-9,11,13,23H,5,10,12H2,1-2H3,(H,24,25)
InChIKeyLMQHBLBWETZLMM-UHFFFAOYSA-N
XLogP3.25
TPSA101.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.38
LogP ≤ 53.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

[2-[[(1S)-1-(2,4-dichlorophenyl)ethyl]amino]-2-oxoethyl] 2-(4-hydroxyphenyl)acetate
CID 8672062
[2-[[(1S)-1-(2,4-dichlorophenyl)ethyl]amino]-2-oxoethyl] 2-(4-fluorophenyl)acetate
CID 8613267
[2-[1-(2,4-dichlorophenyl)ethylamino]-2-oxoethyl] 3-(1,3,5-trimethylpyrazol-4-yl)propanoate
CID 55473372
N-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-phenylpropanamide
CID 9441522
[2-(1,2-diphenylethylamino)-2-oxoethyl] 3-[4-(methylsulfamoyl)phenyl]propanoate
CID 55375109
3-[4-(methylsulfamoyl)phenyl]-N-[(1R)-1-(2,4,5-trimethylphenyl)ethyl]propanamide
CID 30402388
[2-[1-(2,4-dichlorophenyl)ethylamino]-2-oxoethyl] 2-(2-chlorophenoxy)acetate
CID 42978732
[2-[[(1R)-1-(2,4-dichlorophenyl)ethyl]amino]-2-oxoethyl] 2-(2-fluorophenyl)acetate
CID 8661329
N-[1-(2,4-dichlorophenyl)ethyl]-2-[(4-methoxyphenyl)sulfonylamino]acetamide
CID 24643135
N-[1-(2-fluorophenyl)ethyl]-3-[4-(methylsulfamoyl)phenyl]propanamide
CID 47007316
2-(4-chlorophenyl)sulfonyl-N-[1-(2,4-dichlorophenyl)ethyl]acetamide
CID 24559842
[2-[[(1S)-1-(2,4-dichlorophenyl)ethyl]amino]-2-oxoethyl] 4-pyrrolidin-1-ylsulfonylbenzoate
CID 2553816

Frequently Asked Questions

What is the IUPAC name of [2-[1-(2,4-dichlorophenyl)ethylamino]-2-oxoethyl] 3-[4-(methylsulfamoyl)phenyl]propanoate?
The IUPAC name of [2-[1-(2,4-dichlorophenyl)ethylamino]-2-oxoethyl] 3-[4-(methylsulfamoyl)phenyl]propanoate (CID 55367144) is [2-[1-(2,4-dichlorophenyl)ethylamino]-2-oxoethyl] 3-[4-(methylsulfamoyl)phenyl]propanoate.
What is the SMILES notation for [2-[1-(2,4-dichlorophenyl)ethylamino]-2-oxoethyl] 3-[4-(methylsulfamoyl)phenyl]propanoate?
The canonical SMILES for [2-[1-(2,4-dichlorophenyl)ethylamino]-2-oxoethyl] 3-[4-(methylsulfamoyl)phenyl]propanoate is CNS(=O)(=O)c1ccc(CCC(=O)OCC(=O)NC(C)c2ccc(Cl)cc2Cl)cc1.
What is the InChIKey of [2-[1-(2,4-dichlorophenyl)ethylamino]-2-oxoethyl] 3-[4-(methylsulfamoyl)phenyl]propanoate?
The InChIKey is LMQHBLBWETZLMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22Cl2N2O5S/c1-13(17-9-6-15(21)11-18(17)22)24-19(25)12-29-20(26)10-5-14-3-7-16(8-4-14)30(27,28)23-2/h3-4,6-9,11,13,23H,5,10,12H2,1-2H3,(H,24,25).
What are the key properties of [2-[1-(2,4-dichlorophenyl)ethylamino]-2-oxoethyl] 3-[4-(methylsulfamoyl)phenyl]propanoate?
[2-[1-(2,4-dichlorophenyl)ethylamino]-2-oxoethyl] 3-[4-(methylsulfamoyl)phenyl]propanoate has a molecular weight of 473.38 g/mol, XLogP of 3.25, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[1-(2,4-dichlorophenyl)ethylamino]-2-oxoethyl] 3-[4-(methylsulfamoyl)phenyl]propanoate is sourced from PubChem (CID 55367144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).