[2-[4-(2-chlorophenyl)piperazin-1-yl]-2-oxoethyl] 2-methylsulfanylbenzoate

C20H21ClN2O3S — CID 8841052

IUPAC[2-[4-(2-chlorophenyl)piperazin-1-yl]-2-oxoethyl] 2-methylsulfanylbenzoate
SMILESCSc1ccccc1C(=O)OCC(=O)N1CCN(c2ccccc2Cl)CC1
InChIInChI=1S/C20H21ClN2O3S/c1-27-18-9-5-2-6-15(18)20(25)26-14-19(24)23-12-10-22(11-13-23)17-8-4-3-7-16(17)21/h2-9H,10-14H2,1H3
InChIKeyKODURUXMHAVEFI-UHFFFAOYSA-N
MW404.92 g/mol
LogP3.57
Rot. Bonds5

About [2-[4-(2-chlorophenyl)piperazin-1-yl]-2-oxoethyl] 2-methylsulfanylbenzoate

[2-[4-(2-chlorophenyl)piperazin-1-yl]-2-oxoethyl] 2-methylsulfanylbenzoate (PubChem CID 8841052) has the molecular formula C20H21ClN2O3S and a molecular weight of 404.92 g/mol. Its IUPAC name is [2-[4-(2-chlorophenyl)piperazin-1-yl]-2-oxoethyl] 2-methylsulfanylbenzoate.

Molecular Properties

Compound Name[2-[4-(2-chlorophenyl)piperazin-1-yl]-2-oxoethyl] 2-methylsulfanylbenzoate
PubChem CID8841052
Molecular FormulaC20H21ClN2O3S
Molecular Weight404.92 g/mol
Exact Mass404.10
IUPAC Name[2-[4-(2-chlorophenyl)piperazin-1-yl]-2-oxoethyl] 2-methylsulfanylbenzoate
SMILESCSc1ccccc1C(=O)OCC(=O)N1CCN(c2ccccc2Cl)CC1
InChIInChI=1S/C20H21ClN2O3S/c1-27-18-9-5-2-6-15(18)20(25)26-14-19(24)23-12-10-22(11-13-23)17-8-4-3-7-16(17)21/h2-9H,10-14H2,1H3
InChIKeyKODURUXMHAVEFI-UHFFFAOYSA-N
XLogP3.57
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.92
LogP ≤ 53.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[2-[4-(2-chlorophenyl)piperazin-1-yl]-2-oxoethyl] 2-hydroxy-3-methylbenzoate
CID 9347818
[2-[4-(2-chlorophenyl)piperazin-1-yl]-2-oxoethyl] 3-(dimethylamino)benzoate
CID 9228798
[2-[4-(2-chlorophenyl)piperazin-1-yl]-2-oxoethyl] 2-amino-4-nitrobenzoate
CID 8808717
[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl] 2-[(R)-ethylsulfinyl]benzoate
CID 11924450
1-[4-(2-chlorophenyl)piperazin-1-yl]-2-(methylamino)ethanone
CID 18545117
[2-(4-acetylpiperazin-1-yl)-2-oxoethyl] 2-[2-(dimethylamino)-2-oxoethyl]sulfanylbenzoate
CID 9066684
[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl] 2,5-difluorobenzoate
CID 46925039
[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl] 2-oxo-1H-pyridine-3-carboxylate
CID 9344744
[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl] 2-methylsulfanylpyridine-3-carboxylate
CID 9343773
[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl] 2-hydroxy-5-methylbenzoate
CID 55400349
methoxyethane;1-[4-(2-methylsulfanylphenyl)piperazin-1-yl]ethanone
CID 144655686
[2-[(2R)-2-methyl-2,3-dihydroindol-1-yl]-2-oxoethyl] 2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylbenzoate
CID 2644712

Frequently Asked Questions

What is the IUPAC name of [2-[4-(2-chlorophenyl)piperazin-1-yl]-2-oxoethyl] 2-methylsulfanylbenzoate?
The IUPAC name of [2-[4-(2-chlorophenyl)piperazin-1-yl]-2-oxoethyl] 2-methylsulfanylbenzoate (CID 8841052) is [2-[4-(2-chlorophenyl)piperazin-1-yl]-2-oxoethyl] 2-methylsulfanylbenzoate.
What is the SMILES notation for [2-[4-(2-chlorophenyl)piperazin-1-yl]-2-oxoethyl] 2-methylsulfanylbenzoate?
The canonical SMILES for [2-[4-(2-chlorophenyl)piperazin-1-yl]-2-oxoethyl] 2-methylsulfanylbenzoate is CSc1ccccc1C(=O)OCC(=O)N1CCN(c2ccccc2Cl)CC1.
What is the InChIKey of [2-[4-(2-chlorophenyl)piperazin-1-yl]-2-oxoethyl] 2-methylsulfanylbenzoate?
The InChIKey is KODURUXMHAVEFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21ClN2O3S/c1-27-18-9-5-2-6-15(18)20(25)26-14-19(24)23-12-10-22(11-13-23)17-8-4-3-7-16(17)21/h2-9H,10-14H2,1H3.
What are the key properties of [2-[4-(2-chlorophenyl)piperazin-1-yl]-2-oxoethyl] 2-methylsulfanylbenzoate?
[2-[4-(2-chlorophenyl)piperazin-1-yl]-2-oxoethyl] 2-methylsulfanylbenzoate has a molecular weight of 404.92 g/mol, XLogP of 3.57, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-(2-chlorophenyl)piperazin-1-yl]-2-oxoethyl] 2-methylsulfanylbenzoate is sourced from PubChem (CID 8841052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).