[2-[2-(4-chlorophenyl)ethylamino]-2-oxoethyl] 3-(diethylsulfamoyl)benzoate

C21H25ClN2O5S — CID 2505659

IUPAC[2-[2-(4-chlorophenyl)ethylamino]-2-oxoethyl] 3-(diethylsulfamoyl)benzoate
SMILESCCN(CC)S(=O)(=O)c1cccc(C(=O)OCC(=O)NCCc2ccc(Cl)cc2)c1
InChIInChI=1S/C21H25ClN2O5S/c1-3-24(4-2)30(27,28)19-7-5-6-17(14-19)21(26)29-15-20(25)23-13-12-16-8-10-18(22)11-9-16/h5-11,14H,3-4,12-13,15H2,1-2H3,(H,23,25)
InChIKeyDXJMDULWTXMCEK-UHFFFAOYSA-N
MW452.96 g/mol
LogP2.89
Rot. Bonds10

About [2-[2-(4-chlorophenyl)ethylamino]-2-oxoethyl] 3-(diethylsulfamoyl)benzoate

[2-[2-(4-chlorophenyl)ethylamino]-2-oxoethyl] 3-(diethylsulfamoyl)benzoate (PubChem CID 2505659) has the molecular formula C21H25ClN2O5S and a molecular weight of 452.96 g/mol. Its IUPAC name is [2-[2-(4-chlorophenyl)ethylamino]-2-oxoethyl] 3-(diethylsulfamoyl)benzoate.

Molecular Properties

Compound Name[2-[2-(4-chlorophenyl)ethylamino]-2-oxoethyl] 3-(diethylsulfamoyl)benzoate
PubChem CID2505659
Molecular FormulaC21H25ClN2O5S
Molecular Weight452.96 g/mol
Exact Mass452.12
IUPAC Name[2-[2-(4-chlorophenyl)ethylamino]-2-oxoethyl] 3-(diethylsulfamoyl)benzoate
SMILESCCN(CC)S(=O)(=O)c1cccc(C(=O)OCC(=O)NCCc2ccc(Cl)cc2)c1
InChIInChI=1S/C21H25ClN2O5S/c1-3-24(4-2)30(27,28)19-7-5-6-17(14-19)21(26)29-15-20(25)23-13-12-16-8-10-18(22)11-9-16/h5-11,14H,3-4,12-13,15H2,1-2H3,(H,23,25)
InChIKeyDXJMDULWTXMCEK-UHFFFAOYSA-N
XLogP2.89
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.96
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[2-[(4-chlorophenyl)methylamino]-2-oxoethyl] 3-(diethylsulfamoyl)benzoate
CID 2506002
[2-[2-(4-chlorophenyl)ethylamino]-2-oxoethyl] 3-methylsulfonylbenzoate
CID 2528366
[2-[2-(4-chlorophenyl)ethylamino]-2-oxoethyl] 3-(methylsulfonylmethyl)benzoate
CID 8836975
[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl] 3-(diethylsulfamoyl)benzoate
CID 2506159
[2-(3-chloro-4-fluoroanilino)-2-oxoethyl] 3-(diethylsulfamoyl)benzoate
CID 2505971
2-[3-(diethylsulfamoyl)benzoyl]oxyethyl 3-(diethylsulfamoyl)benzoate
CID 4188820
[2-[2-[4-(difluoromethoxy)phenyl]ethylamino]-2-oxoethyl] 3-(dimethylsulfamoyl)benzoate
CID 55397568
[2-oxo-2-(propylamino)ethyl] 3-[(3-chlorophenyl)-methylsulfamoyl]benzoate
CID 16535046
[2-(2-chloro-4-methylanilino)-2-oxoethyl] 3-(diethylsulfamoyl)benzoate
CID 7044367
[2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]-2-oxoethyl] 3-(dimethylsulfamoyl)benzoate
CID 16595620
[2-[2-(4-methoxyphenyl)ethylamino]-2-oxoethyl] 3-(methylsulfamoyl)benzoate
CID 2607642
[2-[2-(4-chlorophenyl)ethylamino]-2-oxoethyl] 3,4-diethoxybenzoate
CID 2561758

Frequently Asked Questions

What is the IUPAC name of [2-[2-(4-chlorophenyl)ethylamino]-2-oxoethyl] 3-(diethylsulfamoyl)benzoate?
The IUPAC name of [2-[2-(4-chlorophenyl)ethylamino]-2-oxoethyl] 3-(diethylsulfamoyl)benzoate (CID 2505659) is [2-[2-(4-chlorophenyl)ethylamino]-2-oxoethyl] 3-(diethylsulfamoyl)benzoate.
What is the SMILES notation for [2-[2-(4-chlorophenyl)ethylamino]-2-oxoethyl] 3-(diethylsulfamoyl)benzoate?
The canonical SMILES for [2-[2-(4-chlorophenyl)ethylamino]-2-oxoethyl] 3-(diethylsulfamoyl)benzoate is CCN(CC)S(=O)(=O)c1cccc(C(=O)OCC(=O)NCCc2ccc(Cl)cc2)c1.
What is the InChIKey of [2-[2-(4-chlorophenyl)ethylamino]-2-oxoethyl] 3-(diethylsulfamoyl)benzoate?
The InChIKey is DXJMDULWTXMCEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25ClN2O5S/c1-3-24(4-2)30(27,28)19-7-5-6-17(14-19)21(26)29-15-20(25)23-13-12-16-8-10-18(22)11-9-16/h5-11,14H,3-4,12-13,15H2,1-2H3,(H,23,25).
What are the key properties of [2-[2-(4-chlorophenyl)ethylamino]-2-oxoethyl] 3-(diethylsulfamoyl)benzoate?
[2-[2-(4-chlorophenyl)ethylamino]-2-oxoethyl] 3-(diethylsulfamoyl)benzoate has a molecular weight of 452.96 g/mol, XLogP of 2.89, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-(4-chlorophenyl)ethylamino]-2-oxoethyl] 3-(diethylsulfamoyl)benzoate is sourced from PubChem (CID 2505659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).