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

C20H23ClN2O5S — CID 2506002

IUPAC[2-[(4-chlorophenyl)methylamino]-2-oxoethyl] 3-(diethylsulfamoyl)benzoate
SMILESCCN(CC)S(=O)(=O)c1cccc(C(=O)OCC(=O)NCc2ccc(Cl)cc2)c1
InChIInChI=1S/C20H23ClN2O5S/c1-3-23(4-2)29(26,27)18-7-5-6-16(12-18)20(25)28-14-19(24)22-13-15-8-10-17(21)11-9-15/h5-12H,3-4,13-14H2,1-2H3,(H,22,24)
InChIKeyRTJZICOIKWJAIO-UHFFFAOYSA-N
MW438.93 g/mol
LogP2.84
Rot. Bonds9

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

[2-[(4-chlorophenyl)methylamino]-2-oxoethyl] 3-(diethylsulfamoyl)benzoate (PubChem CID 2506002) has the molecular formula C20H23ClN2O5S and a molecular weight of 438.93 g/mol. Its IUPAC name is [2-[(4-chlorophenyl)methylamino]-2-oxoethyl] 3-(diethylsulfamoyl)benzoate.

Molecular Properties

Compound Name[2-[(4-chlorophenyl)methylamino]-2-oxoethyl] 3-(diethylsulfamoyl)benzoate
PubChem CID2506002
Molecular FormulaC20H23ClN2O5S
Molecular Weight438.93 g/mol
Exact Mass438.10
IUPAC Name[2-[(4-chlorophenyl)methylamino]-2-oxoethyl] 3-(diethylsulfamoyl)benzoate
SMILESCCN(CC)S(=O)(=O)c1cccc(C(=O)OCC(=O)NCc2ccc(Cl)cc2)c1
InChIInChI=1S/C20H23ClN2O5S/c1-3-23(4-2)29(26,27)18-7-5-6-16(12-18)20(25)28-14-19(24)22-13-15-8-10-17(21)11-9-15/h5-12H,3-4,13-14H2,1-2H3,(H,22,24)
InChIKeyRTJZICOIKWJAIO-UHFFFAOYSA-N
XLogP2.84
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.93
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[2-[2-(4-chlorophenyl)ethylamino]-2-oxoethyl] 3-(diethylsulfamoyl)benzoate
CID 2505659
[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl] 3-(diethylsulfamoyl)benzoate
CID 2506159
[2-(3-chloro-4-fluoroanilino)-2-oxoethyl] 3-(diethylsulfamoyl)benzoate
CID 2505971
[2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 3-[ethyl(phenyl)sulfamoyl]benzoate
CID 2579521
[2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 3-(diethylsulfamoyl)-4-fluorobenzoate
CID 16529902
[2-[(4-chlorophenyl)methylamino]-2-oxoethyl] 3-[(4-fluorophenyl)sulfamoyl]benzoate
CID 2584207
2-[3-(diethylsulfamoyl)benzoyl]oxyethyl 3-(diethylsulfamoyl)benzoate
CID 4188820
[2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 4-(diethylsulfamoyl)benzoate
CID 2557279
[2-[2-(4-chlorophenyl)ethylamino]-2-oxoethyl] 3-methylsulfonylbenzoate
CID 2528366
[2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 5-(diethylsulfamoyl)-2-fluorobenzoate
CID 16512419
[2-[(4-chlorophenyl)methylamino]-2-oxoethyl] 3-acetamidobenzoate
CID 2582191
[2-[(4-methylphenyl)methylamino]-2-oxoethyl] 5-(diethylsulfamoyl)-2-fluorobenzoate
CID 16512481

Frequently Asked Questions

What is the IUPAC name of [2-[(4-chlorophenyl)methylamino]-2-oxoethyl] 3-(diethylsulfamoyl)benzoate?
The IUPAC name of [2-[(4-chlorophenyl)methylamino]-2-oxoethyl] 3-(diethylsulfamoyl)benzoate (CID 2506002) is [2-[(4-chlorophenyl)methylamino]-2-oxoethyl] 3-(diethylsulfamoyl)benzoate.
What is the SMILES notation for [2-[(4-chlorophenyl)methylamino]-2-oxoethyl] 3-(diethylsulfamoyl)benzoate?
The canonical SMILES for [2-[(4-chlorophenyl)methylamino]-2-oxoethyl] 3-(diethylsulfamoyl)benzoate is CCN(CC)S(=O)(=O)c1cccc(C(=O)OCC(=O)NCc2ccc(Cl)cc2)c1.
What is the InChIKey of [2-[(4-chlorophenyl)methylamino]-2-oxoethyl] 3-(diethylsulfamoyl)benzoate?
The InChIKey is RTJZICOIKWJAIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23ClN2O5S/c1-3-23(4-2)29(26,27)18-7-5-6-16(12-18)20(25)28-14-19(24)22-13-15-8-10-17(21)11-9-15/h5-12H,3-4,13-14H2,1-2H3,(H,22,24).
What are the key properties of [2-[(4-chlorophenyl)methylamino]-2-oxoethyl] 3-(diethylsulfamoyl)benzoate?
[2-[(4-chlorophenyl)methylamino]-2-oxoethyl] 3-(diethylsulfamoyl)benzoate has a molecular weight of 438.93 g/mol, XLogP of 2.84, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(4-chlorophenyl)methylamino]-2-oxoethyl] 3-(diethylsulfamoyl)benzoate is sourced from PubChem (CID 2506002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).