[2-[1-(4-chlorophenyl)ethylamino]-2-oxoethyl] 4-chloro-3-(diethylsulfamoyl)benzoate

C21H24Cl2N2O5S — CID 55313748

IUPAC[2-[1-(4-chlorophenyl)ethylamino]-2-oxoethyl] 4-chloro-3-(diethylsulfamoyl)benzoate
SMILESCCN(CC)S(=O)(=O)c1cc(C(=O)OCC(=O)NC(C)c2ccc(Cl)cc2)ccc1Cl
InChIInChI=1S/C21H24Cl2N2O5S/c1-4-25(5-2)31(28,29)19-12-16(8-11-18(19)23)21(27)30-13-20(26)24-14(3)15-6-9-17(22)10-7-15/h6-12,14H,4-5,13H2,1-3H3,(H,24,26)
InChIKeyVWQZRJIVLLWFKV-UHFFFAOYSA-N
MW487.41 g/mol
LogP4.06
Rot. Bonds9

About [2-[1-(4-chlorophenyl)ethylamino]-2-oxoethyl] 4-chloro-3-(diethylsulfamoyl)benzoate

[2-[1-(4-chlorophenyl)ethylamino]-2-oxoethyl] 4-chloro-3-(diethylsulfamoyl)benzoate (PubChem CID 55313748) has the molecular formula C21H24Cl2N2O5S and a molecular weight of 487.41 g/mol. Its IUPAC name is [2-[1-(4-chlorophenyl)ethylamino]-2-oxoethyl] 4-chloro-3-(diethylsulfamoyl)benzoate.

Molecular Properties

Compound Name[2-[1-(4-chlorophenyl)ethylamino]-2-oxoethyl] 4-chloro-3-(diethylsulfamoyl)benzoate
PubChem CID55313748
Molecular FormulaC21H24Cl2N2O5S
Molecular Weight487.41 g/mol
Exact Mass486.08
IUPAC Name[2-[1-(4-chlorophenyl)ethylamino]-2-oxoethyl] 4-chloro-3-(diethylsulfamoyl)benzoate
SMILESCCN(CC)S(=O)(=O)c1cc(C(=O)OCC(=O)NC(C)c2ccc(Cl)cc2)ccc1Cl
InChIInChI=1S/C21H24Cl2N2O5S/c1-4-25(5-2)31(28,29)19-12-16(8-11-18(19)23)21(27)30-13-20(26)24-14(3)15-6-9-17(22)10-7-15/h6-12,14H,4-5,13H2,1-3H3,(H,24,26)
InChIKeyVWQZRJIVLLWFKV-UHFFFAOYSA-N
XLogP4.06
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.41
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[2-oxo-2-(propan-2-ylamino)ethyl] 4-chloro-3-(diethylsulfamoyl)benzoate
CID 2510512
[2-[[(2R)-3-methylbutan-2-yl]amino]-2-oxoethyl] 4-chloro-3-(diethylsulfamoyl)benzoate
CID 2640683
[2-(4-chlorophenyl)-2-oxoethyl] 4-chloro-3-(diethylsulfamoyl)benzoate
CID 2510708
[2-oxo-2-(1-phenylethylamino)ethyl] 3-(diethylsulfamoyl)-4-methylbenzoate
CID 55319718
[2-[[cyclopropyl(phenyl)methyl]amino]-2-oxoethyl] 4-chloro-3-(diethylsulfamoyl)benzoate
CID 55524939
[2-(2-benzoylhydrazinyl)-2-oxoethyl] 4-chloro-3-(diethylsulfamoyl)benzoate
CID 2510458
[2-(3-chloroanilino)-2-oxoethyl] 4-chloro-3-(diethylsulfamoyl)benzoate
CID 2510805
[2-(3-methylbutylcarbamoylamino)-2-oxoethyl] 4-chloro-3-(diethylsulfamoyl)benzoate
CID 16521865
[2-(4-methoxycarbonylanilino)-2-oxoethyl] 4-chloro-3-(diethylsulfamoyl)benzoate
CID 55313740
[2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl] 2-chloro-5-(diethylsulfamoyl)benzoate
CID 2510286
[2-(4-chloroanilino)-2-oxoethyl] 3-(diethylsulfamoyl)-4-fluorobenzoate
CID 55316038
[2-(cyclohexylamino)-2-oxoethyl] 4-chloro-3-(diethylsulfamoyl)benzoate
CID 2510844

Frequently Asked Questions

What is the IUPAC name of [2-[1-(4-chlorophenyl)ethylamino]-2-oxoethyl] 4-chloro-3-(diethylsulfamoyl)benzoate?
The IUPAC name of [2-[1-(4-chlorophenyl)ethylamino]-2-oxoethyl] 4-chloro-3-(diethylsulfamoyl)benzoate (CID 55313748) is [2-[1-(4-chlorophenyl)ethylamino]-2-oxoethyl] 4-chloro-3-(diethylsulfamoyl)benzoate.
What is the SMILES notation for [2-[1-(4-chlorophenyl)ethylamino]-2-oxoethyl] 4-chloro-3-(diethylsulfamoyl)benzoate?
The canonical SMILES for [2-[1-(4-chlorophenyl)ethylamino]-2-oxoethyl] 4-chloro-3-(diethylsulfamoyl)benzoate is CCN(CC)S(=O)(=O)c1cc(C(=O)OCC(=O)NC(C)c2ccc(Cl)cc2)ccc1Cl.
What is the InChIKey of [2-[1-(4-chlorophenyl)ethylamino]-2-oxoethyl] 4-chloro-3-(diethylsulfamoyl)benzoate?
The InChIKey is VWQZRJIVLLWFKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24Cl2N2O5S/c1-4-25(5-2)31(28,29)19-12-16(8-11-18(19)23)21(27)30-13-20(26)24-14(3)15-6-9-17(22)10-7-15/h6-12,14H,4-5,13H2,1-3H3,(H,24,26).
What are the key properties of [2-[1-(4-chlorophenyl)ethylamino]-2-oxoethyl] 4-chloro-3-(diethylsulfamoyl)benzoate?
[2-[1-(4-chlorophenyl)ethylamino]-2-oxoethyl] 4-chloro-3-(diethylsulfamoyl)benzoate has a molecular weight of 487.41 g/mol, XLogP of 4.06, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[1-(4-chlorophenyl)ethylamino]-2-oxoethyl] 4-chloro-3-(diethylsulfamoyl)benzoate is sourced from PubChem (CID 55313748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).