[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl] 2-(4-chlorophenyl)sulfanylacetate

C20H21ClN2O3S — CID 4783361

IUPAC[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl] 2-(4-chlorophenyl)sulfanylacetate
SMILESO=C(CSc1ccc(Cl)cc1)OCC(=O)N1CCN(c2ccccc2)CC1
InChIInChI=1S/C20H21ClN2O3S/c21-16-6-8-18(9-7-16)27-15-20(25)26-14-19(24)23-12-10-22(11-13-23)17-4-2-1-3-5-17/h1-9H,10-15H2
InChIKeyYPOPFCOYCMYERY-UHFFFAOYSA-N
MW404.92 g/mol
LogP3.32
Rot. Bonds6

About [2-oxo-2-(4-phenylpiperazin-1-yl)ethyl] 2-(4-chlorophenyl)sulfanylacetate

[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl] 2-(4-chlorophenyl)sulfanylacetate (PubChem CID 4783361) has the molecular formula C20H21ClN2O3S and a molecular weight of 404.92 g/mol. Its IUPAC name is [2-oxo-2-(4-phenylpiperazin-1-yl)ethyl] 2-(4-chlorophenyl)sulfanylacetate.

Molecular Properties

Compound Name[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl] 2-(4-chlorophenyl)sulfanylacetate
PubChem CID4783361
Molecular FormulaC20H21ClN2O3S
Molecular Weight404.92 g/mol
Exact Mass404.10
IUPAC Name[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl] 2-(4-chlorophenyl)sulfanylacetate
SMILESO=C(CSc1ccc(Cl)cc1)OCC(=O)N1CCN(c2ccccc2)CC1
InChIInChI=1S/C20H21ClN2O3S/c21-16-6-8-18(9-7-16)27-15-20(25)26-14-19(24)23-12-10-22(11-13-23)17-4-2-1-3-5-17/h1-9H,10-15H2
InChIKeyYPOPFCOYCMYERY-UHFFFAOYSA-N
XLogP3.32
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.92
LogP ≤ 53.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(4-phenylpiperazin-1-yl)ethyl] 2-(4-chlorophenyl)sulfanylacetate?
The IUPAC name of [2-oxo-2-(4-phenylpiperazin-1-yl)ethyl] 2-(4-chlorophenyl)sulfanylacetate (CID 4783361) is [2-oxo-2-(4-phenylpiperazin-1-yl)ethyl] 2-(4-chlorophenyl)sulfanylacetate.
What is the SMILES notation for [2-oxo-2-(4-phenylpiperazin-1-yl)ethyl] 2-(4-chlorophenyl)sulfanylacetate?
The canonical SMILES for [2-oxo-2-(4-phenylpiperazin-1-yl)ethyl] 2-(4-chlorophenyl)sulfanylacetate is O=C(CSc1ccc(Cl)cc1)OCC(=O)N1CCN(c2ccccc2)CC1.
What is the InChIKey of [2-oxo-2-(4-phenylpiperazin-1-yl)ethyl] 2-(4-chlorophenyl)sulfanylacetate?
The InChIKey is YPOPFCOYCMYERY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21ClN2O3S/c21-16-6-8-18(9-7-16)27-15-20(25)26-14-19(24)23-12-10-22(11-13-23)17-4-2-1-3-5-17/h1-9H,10-15H2.
What are the key properties of [2-oxo-2-(4-phenylpiperazin-1-yl)ethyl] 2-(4-chlorophenyl)sulfanylacetate?
[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl] 2-(4-chlorophenyl)sulfanylacetate has a molecular weight of 404.92 g/mol, XLogP of 3.32, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(4-phenylpiperazin-1-yl)ethyl] 2-(4-chlorophenyl)sulfanylacetate is sourced from PubChem (CID 4783361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).