[2-(cyclopropylamino)-2-oxoethyl] 3-(benzylsulfamoyl)-4-chlorobenzoate

C19H19ClN2O5S — CID 2599570

IUPAC[2-(cyclopropylamino)-2-oxoethyl] 3-(benzylsulfamoyl)-4-chlorobenzoate
SMILESO=C(COC(=O)c1ccc(Cl)c(S(=O)(=O)NCc2ccccc2)c1)NC1CC1
InChIInChI=1S/C19H19ClN2O5S/c20-16-9-6-14(19(24)27-12-18(23)22-15-7-8-15)10-17(16)28(25,26)21-11-13-4-2-1-3-5-13/h1-6,9-10,15,21H,7-8,11-12H2,(H,22,23)
InChIKeyVKIJKESHDUOKKW-UHFFFAOYSA-N
MW422.89 g/mol
LogP2.25
Rot. Bonds8

About [2-(cyclopropylamino)-2-oxoethyl] 3-(benzylsulfamoyl)-4-chlorobenzoate

[2-(cyclopropylamino)-2-oxoethyl] 3-(benzylsulfamoyl)-4-chlorobenzoate (PubChem CID 2599570) has the molecular formula C19H19ClN2O5S and a molecular weight of 422.89 g/mol. Its IUPAC name is [2-(cyclopropylamino)-2-oxoethyl] 3-(benzylsulfamoyl)-4-chlorobenzoate.

Molecular Properties

Compound Name[2-(cyclopropylamino)-2-oxoethyl] 3-(benzylsulfamoyl)-4-chlorobenzoate
PubChem CID2599570
Molecular FormulaC19H19ClN2O5S
Molecular Weight422.89 g/mol
Exact Mass422.07
IUPAC Name[2-(cyclopropylamino)-2-oxoethyl] 3-(benzylsulfamoyl)-4-chlorobenzoate
SMILESO=C(COC(=O)c1ccc(Cl)c(S(=O)(=O)NCc2ccccc2)c1)NC1CC1
InChIInChI=1S/C19H19ClN2O5S/c20-16-9-6-14(19(24)27-12-18(23)22-15-7-8-15)10-17(16)28(25,26)21-11-13-4-2-1-3-5-13/h1-6,9-10,15,21H,7-8,11-12H2,(H,22,23)
InChIKeyVKIJKESHDUOKKW-UHFFFAOYSA-N
XLogP2.25
TPSA101.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.89
LogP ≤ 52.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze [2-(cyclopropylamino)-2-oxoethyl] 3-(benzylsulfamoyl)-4-chlorobenzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [2-(cyclopropylamino)-2-oxoethyl] 3-(benzylsulfamoyl)-4-chlorobenzoate?
The IUPAC name of [2-(cyclopropylamino)-2-oxoethyl] 3-(benzylsulfamoyl)-4-chlorobenzoate (CID 2599570) is [2-(cyclopropylamino)-2-oxoethyl] 3-(benzylsulfamoyl)-4-chlorobenzoate.
What is the SMILES notation for [2-(cyclopropylamino)-2-oxoethyl] 3-(benzylsulfamoyl)-4-chlorobenzoate?
The canonical SMILES for [2-(cyclopropylamino)-2-oxoethyl] 3-(benzylsulfamoyl)-4-chlorobenzoate is O=C(COC(=O)c1ccc(Cl)c(S(=O)(=O)NCc2ccccc2)c1)NC1CC1.
What is the InChIKey of [2-(cyclopropylamino)-2-oxoethyl] 3-(benzylsulfamoyl)-4-chlorobenzoate?
The InChIKey is VKIJKESHDUOKKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19ClN2O5S/c20-16-9-6-14(19(24)27-12-18(23)22-15-7-8-15)10-17(16)28(25,26)21-11-13-4-2-1-3-5-13/h1-6,9-10,15,21H,7-8,11-12H2,(H,22,23).
What are the key properties of [2-(cyclopropylamino)-2-oxoethyl] 3-(benzylsulfamoyl)-4-chlorobenzoate?
[2-(cyclopropylamino)-2-oxoethyl] 3-(benzylsulfamoyl)-4-chlorobenzoate has a molecular weight of 422.89 g/mol, XLogP of 2.25, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(cyclopropylamino)-2-oxoethyl] 3-(benzylsulfamoyl)-4-chlorobenzoate is sourced from PubChem (CID 2599570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).