[2-(benzylamino)-2-oxoethyl] 3-(4-chlorophenyl)sulfanylpropanoate

C18H18ClNO3S — CID 2081530

IUPAC[2-(benzylamino)-2-oxoethyl] 3-(4-chlorophenyl)sulfanylpropanoate
SMILESO=C(COC(=O)CCSc1ccc(Cl)cc1)NCc1ccccc1
InChIInChI=1S/C18H18ClNO3S/c19-15-6-8-16(9-7-15)24-11-10-18(22)23-13-17(21)20-12-14-4-2-1-3-5-14/h1-9H,10-13H2,(H,20,21)
InChIKeyBMCMDZWIEWBXGY-UHFFFAOYSA-N
MW363.87 g/mol
LogP3.68
Rot. Bonds8

About [2-(benzylamino)-2-oxoethyl] 3-(4-chlorophenyl)sulfanylpropanoate

[2-(benzylamino)-2-oxoethyl] 3-(4-chlorophenyl)sulfanylpropanoate (PubChem CID 2081530) has the molecular formula C18H18ClNO3S and a molecular weight of 363.87 g/mol. Its IUPAC name is [2-(benzylamino)-2-oxoethyl] 3-(4-chlorophenyl)sulfanylpropanoate.

Molecular Properties

Compound Name[2-(benzylamino)-2-oxoethyl] 3-(4-chlorophenyl)sulfanylpropanoate
PubChem CID2081530
Molecular FormulaC18H18ClNO3S
Molecular Weight363.87 g/mol
Exact Mass363.07
IUPAC Name[2-(benzylamino)-2-oxoethyl] 3-(4-chlorophenyl)sulfanylpropanoate
SMILESO=C(COC(=O)CCSc1ccc(Cl)cc1)NCc1ccccc1
InChIInChI=1S/C18H18ClNO3S/c19-15-6-8-16(9-7-15)24-11-10-18(22)23-13-17(21)20-12-14-4-2-1-3-5-14/h1-9H,10-13H2,(H,20,21)
InChIKeyBMCMDZWIEWBXGY-UHFFFAOYSA-N
XLogP3.68
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.87
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze [2-(benzylamino)-2-oxoethyl] 3-(4-chlorophenyl)sulfanylpropanoate with MolForge

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

Launch Full Analysis

Related Compounds

[2-(Benzylamino)-2-oxoethyl] 3-phenylsulfanylpropanoate
CID 2357308
[2-[(2-Chlorophenyl)methylamino]-2-oxoethyl] 3-phenylsulfanylpropanoate
CID 2339636
[2-(Benzylamino)-2-oxoethyl] 2-(2,5-dimethylphenyl)sulfanylacetate
CID 2352571
[2-[(4-Chlorophenyl)methylamino]-2-oxoethyl] 3-(4-chlorophenyl)sulfanylpropanoate
CID 2432823
[2-[2-(2,4-Dichlorophenyl)ethylamino]-2-oxoethyl] 3-(4-chlorophenyl)sulfonylpropanoate
CID 2455655
[2-Oxo-2-[2-(4-sulfamoylphenyl)ethylamino]ethyl] 3-(4-chlorophenyl)sulfanylpropanoate
CID 5213585
[1-(Benzylamino)-1-oxopropan-2-yl] 2-(4-methylphenyl)sulfanylacetate
CID 24979100
[2-Oxo-2-(2-phenylethylamino)ethyl] 2-(4-chlorophenyl)sulfanylacetate
CID 25163249
[2-[(4-Fluorophenyl)methylamino]-2-oxoethyl] 3-(4-fluorophenyl)sulfanylpropanoate
CID 2571522
[2-(Benzylamino)-2-oxoethyl] 2-(2-methylphenyl)sulfanylacetate
CID 4788393
[2-(Benzylamino)-2-oxoethyl] 2-[(4-chlorophenyl)sulfonyl-methylamino]acetate
CID 2417702
2-Oxo-2-[(2-phenylethyl)amino]ethyl 3-[(4-chlorophenyl)thio]propanoate
CID 2380472

Frequently Asked Questions

What is the IUPAC name of [2-(benzylamino)-2-oxoethyl] 3-(4-chlorophenyl)sulfanylpropanoate?
The IUPAC name of [2-(benzylamino)-2-oxoethyl] 3-(4-chlorophenyl)sulfanylpropanoate (CID 2081530) is [2-(benzylamino)-2-oxoethyl] 3-(4-chlorophenyl)sulfanylpropanoate.
What is the SMILES notation for [2-(benzylamino)-2-oxoethyl] 3-(4-chlorophenyl)sulfanylpropanoate?
The canonical SMILES for [2-(benzylamino)-2-oxoethyl] 3-(4-chlorophenyl)sulfanylpropanoate is O=C(COC(=O)CCSc1ccc(Cl)cc1)NCc1ccccc1.
What is the InChIKey of [2-(benzylamino)-2-oxoethyl] 3-(4-chlorophenyl)sulfanylpropanoate?
The InChIKey is BMCMDZWIEWBXGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18ClNO3S/c19-15-6-8-16(9-7-15)24-11-10-18(22)23-13-17(21)20-12-14-4-2-1-3-5-14/h1-9H,10-13H2,(H,20,21).
What are the key properties of [2-(benzylamino)-2-oxoethyl] 3-(4-chlorophenyl)sulfanylpropanoate?
[2-(benzylamino)-2-oxoethyl] 3-(4-chlorophenyl)sulfanylpropanoate has a molecular weight of 363.87 g/mol, XLogP of 3.68, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(benzylamino)-2-oxoethyl] 3-(4-chlorophenyl)sulfanylpropanoate is sourced from PubChem (CID 2081530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).