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

C18H17Cl2NO3S — CID 2432823

IUPAC[2-[(4-chlorophenyl)methylamino]-2-oxoethyl] 3-(4-chlorophenyl)sulfanylpropanoate
SMILESO=C(COC(=O)CCSc1ccc(Cl)cc1)NCc1ccc(Cl)cc1
InChIInChI=1S/C18H17Cl2NO3S/c19-14-3-1-13(2-4-14)11-21-17(22)12-24-18(23)9-10-25-16-7-5-15(20)6-8-16/h1-8H,9-12H2,(H,21,22)
InChIKeyOYGMPVGHGYIZSM-UHFFFAOYSA-N
MW398.31 g/mol
LogP4.34
Rot. Bonds8

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

[2-[(4-chlorophenyl)methylamino]-2-oxoethyl] 3-(4-chlorophenyl)sulfanylpropanoate (PubChem CID 2432823) has the molecular formula C18H17Cl2NO3S and a molecular weight of 398.31 g/mol. Its IUPAC name is [2-[(4-chlorophenyl)methylamino]-2-oxoethyl] 3-(4-chlorophenyl)sulfanylpropanoate.

Molecular Properties

Compound Name[2-[(4-chlorophenyl)methylamino]-2-oxoethyl] 3-(4-chlorophenyl)sulfanylpropanoate
PubChem CID2432823
Molecular FormulaC18H17Cl2NO3S
Molecular Weight398.31 g/mol
Exact Mass397.03
IUPAC Name[2-[(4-chlorophenyl)methylamino]-2-oxoethyl] 3-(4-chlorophenyl)sulfanylpropanoate
SMILESO=C(COC(=O)CCSc1ccc(Cl)cc1)NCc1ccc(Cl)cc1
InChIInChI=1S/C18H17Cl2NO3S/c19-14-3-1-13(2-4-14)11-21-17(22)12-24-18(23)9-10-25-16-7-5-15(20)6-8-16/h1-8H,9-12H2,(H,21,22)
InChIKeyOYGMPVGHGYIZSM-UHFFFAOYSA-N
XLogP4.34
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.31
LogP ≤ 54.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[2-(Benzylamino)-2-oxoethyl] 3-phenylsulfanylpropanoate
CID 2357308
[2-(Benzylamino)-2-oxoethyl] 3-(4-chlorophenyl)sulfanylpropanoate
CID 2081530
[2-[(2-Chlorophenyl)methylamino]-2-oxoethyl] 3-phenylsulfanylpropanoate
CID 2339636
[2-[(4-Chlorophenyl)methylamino]-2-oxoethyl] 2-thiophen-3-ylacetate
CID 2437339
[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-oxo-2-(thiophen-2-ylmethylamino)ethyl] (E)-3-(4-chlorophenyl)prop-2-enoate
CID 2516256
2-Oxo-2-[(2-phenylethyl)amino]ethyl 3-[(4-chlorophenyl)thio]propanoate
CID 2380472

Frequently Asked Questions

What is the IUPAC name of [2-[(4-chlorophenyl)methylamino]-2-oxoethyl] 3-(4-chlorophenyl)sulfanylpropanoate?
The IUPAC name of [2-[(4-chlorophenyl)methylamino]-2-oxoethyl] 3-(4-chlorophenyl)sulfanylpropanoate (CID 2432823) is [2-[(4-chlorophenyl)methylamino]-2-oxoethyl] 3-(4-chlorophenyl)sulfanylpropanoate.
What is the SMILES notation for [2-[(4-chlorophenyl)methylamino]-2-oxoethyl] 3-(4-chlorophenyl)sulfanylpropanoate?
The canonical SMILES for [2-[(4-chlorophenyl)methylamino]-2-oxoethyl] 3-(4-chlorophenyl)sulfanylpropanoate is O=C(COC(=O)CCSc1ccc(Cl)cc1)NCc1ccc(Cl)cc1.
What is the InChIKey of [2-[(4-chlorophenyl)methylamino]-2-oxoethyl] 3-(4-chlorophenyl)sulfanylpropanoate?
The InChIKey is OYGMPVGHGYIZSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17Cl2NO3S/c19-14-3-1-13(2-4-14)11-21-17(22)12-24-18(23)9-10-25-16-7-5-15(20)6-8-16/h1-8H,9-12H2,(H,21,22).
What are the key properties of [2-[(4-chlorophenyl)methylamino]-2-oxoethyl] 3-(4-chlorophenyl)sulfanylpropanoate?
[2-[(4-chlorophenyl)methylamino]-2-oxoethyl] 3-(4-chlorophenyl)sulfanylpropanoate has a molecular weight of 398.31 g/mol, XLogP of 4.34, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(4-chlorophenyl)methylamino]-2-oxoethyl] 3-(4-chlorophenyl)sulfanylpropanoate is sourced from PubChem (CID 2432823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).