ethyl 4-[2-(4-chlorophenyl)sulfanylacetyl]piperazine-1-carboxylate

C15H19ClN2O3S — CID 805203

IUPACethyl 4-[2-(4-chlorophenyl)sulfanylacetyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)CSc2ccc(Cl)cc2)CC1
InChIInChI=1S/C15H19ClN2O3S/c1-2-21-15(20)18-9-7-17(8-10-18)14(19)11-22-13-5-3-12(16)4-6-13/h3-6H,2,7-11H2,1H3
InChIKeyDJXCSYFLZRSLFV-UHFFFAOYSA-N
MW342.85 g/mol
LogP2.73
Rot. Bonds4

About ethyl 4-[2-(4-chlorophenyl)sulfanylacetyl]piperazine-1-carboxylate

ethyl 4-[2-(4-chlorophenyl)sulfanylacetyl]piperazine-1-carboxylate (PubChem CID 805203) has the molecular formula C15H19ClN2O3S and a molecular weight of 342.85 g/mol. Its IUPAC name is ethyl 4-[2-(4-chlorophenyl)sulfanylacetyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[2-(4-chlorophenyl)sulfanylacetyl]piperazine-1-carboxylate
PubChem CID805203
Molecular FormulaC15H19ClN2O3S
Molecular Weight342.85 g/mol
Exact Mass342.08
IUPAC Nameethyl 4-[2-(4-chlorophenyl)sulfanylacetyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)CSc2ccc(Cl)cc2)CC1
InChIInChI=1S/C15H19ClN2O3S/c1-2-21-15(20)18-9-7-17(8-10-18)14(19)11-22-13-5-3-12(16)4-6-13/h3-6H,2,7-11H2,1H3
InChIKeyDJXCSYFLZRSLFV-UHFFFAOYSA-N
XLogP2.73
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.85
LogP ≤ 52.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

N-{2-[(4-chlorophenyl)thio]ethyl}-2-(1-piperazinyl)acetamide hydrochloride
CID 2990458
2-(4-Chlorophenyl)sulfanyl-1-(4-methylpiperazin-1-yl)ethanone
CID 674991
2-[(2-Chlorophenyl)sulfanyl]-1-morpholino-1-ethanone
CID 1486400
Ethyl 4-{[(2-chlorobenzyl)sulfanyl]acetyl}-1-piperazinecarboxylate
CID 1208588
1-Piperazinecarboxylic acid, 4-(2-(phenylsulfinyl)ethyl)-, ethyl ester, monohydrochloride
CID 3042247
Ethyl 4-(2-phenylthioacetyl)piperazinecarboxylate
CID 675022
2-((4-Chlorophenyl)thio)-1-morpholinoethan-1-one
CID 879920
Ethyl 4-[3-(phenylsulfanyl)propanoyl]-1-piperazinecarboxylate
CID 883079
3-[(4-Chlorophenyl)sulfanyl]-1-(morpholin-4-yl)propan-1-one
CID 900131
Ethyl 4-{3-[(4-chlorophenyl)sulfanyl]propanoyl}piperazine-1-carboxylate
CID 1143148
Ethyl 4-{[(4-chlorobenzyl)thio]acetyl}-1-piperazinecarboxylate
CID 1339461
Tert-butyl 4-(4-chlorophenyl)sulfanylcarbothioylpiperazine-1-carboxylate
CID 168269104

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[2-(4-chlorophenyl)sulfanylacetyl]piperazine-1-carboxylate?
The IUPAC name of ethyl 4-[2-(4-chlorophenyl)sulfanylacetyl]piperazine-1-carboxylate (CID 805203) is ethyl 4-[2-(4-chlorophenyl)sulfanylacetyl]piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[2-(4-chlorophenyl)sulfanylacetyl]piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[2-(4-chlorophenyl)sulfanylacetyl]piperazine-1-carboxylate is CCOC(=O)N1CCN(C(=O)CSc2ccc(Cl)cc2)CC1.
What is the InChIKey of ethyl 4-[2-(4-chlorophenyl)sulfanylacetyl]piperazine-1-carboxylate?
The InChIKey is DJXCSYFLZRSLFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19ClN2O3S/c1-2-21-15(20)18-9-7-17(8-10-18)14(19)11-22-13-5-3-12(16)4-6-13/h3-6H,2,7-11H2,1H3.
What are the key properties of ethyl 4-[2-(4-chlorophenyl)sulfanylacetyl]piperazine-1-carboxylate?
ethyl 4-[2-(4-chlorophenyl)sulfanylacetyl]piperazine-1-carboxylate has a molecular weight of 342.85 g/mol, XLogP of 2.73, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[2-(4-chlorophenyl)sulfanylacetyl]piperazine-1-carboxylate is sourced from PubChem (CID 805203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).