4-[2-(4-chlorophenyl)sulfanylacetyl]-3-ethylpiperazin-2-one

C14H17ClN2O2S — CID 63601860

IUPAC4-[2-(4-chlorophenyl)sulfanylacetyl]-3-ethylpiperazin-2-one
SMILESCCC1C(=O)NCCN1C(=O)CSc1ccc(Cl)cc1
InChIInChI=1S/C14H17ClN2O2S/c1-2-12-14(19)16-7-8-17(12)13(18)9-20-11-5-3-10(15)4-6-11/h3-6,12H,2,7-9H2,1H3,(H,16,19)
InChIKeyLHGJNUUOFNOOAO-UHFFFAOYSA-N
MW312.82 g/mol
LogP2.17
Rot. Bonds4

About 4-[2-(4-chlorophenyl)sulfanylacetyl]-3-ethylpiperazin-2-one

4-[2-(4-chlorophenyl)sulfanylacetyl]-3-ethylpiperazin-2-one (PubChem CID 63601860) has the molecular formula C14H17ClN2O2S and a molecular weight of 312.82 g/mol. Its IUPAC name is 4-[2-(4-chlorophenyl)sulfanylacetyl]-3-ethylpiperazin-2-one.

Molecular Properties

Compound Name4-[2-(4-chlorophenyl)sulfanylacetyl]-3-ethylpiperazin-2-one
PubChem CID63601860
Molecular FormulaC14H17ClN2O2S
Molecular Weight312.82 g/mol
Exact Mass312.07
IUPAC Name4-[2-(4-chlorophenyl)sulfanylacetyl]-3-ethylpiperazin-2-one
SMILESCCC1C(=O)NCCN1C(=O)CSc1ccc(Cl)cc1
InChIInChI=1S/C14H17ClN2O2S/c1-2-12-14(19)16-7-8-17(12)13(18)9-20-11-5-3-10(15)4-6-11/h3-6,12H,2,7-9H2,1H3,(H,16,19)
InChIKeyLHGJNUUOFNOOAO-UHFFFAOYSA-N
XLogP2.17
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.82
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 2-[1-[2-(4-chlorophenyl)sulfanylacetyl]-3-oxopiperazin-2-yl]acetate
CID 17036218
3-ethyl-4-[3-(4-fluorophenyl)sulfanylpropanoyl]piperazin-2-one
CID 63600129
4-[2-(2,6-dichlorophenyl)acetyl]-3-ethylpiperazin-2-one
CID 63602232
4-[2-(2-bromo-4-chlorophenoxy)acetyl]-3-ethylpiperazin-2-one
CID 63600667
3-(2-ethyl-3-oxopiperazin-1-yl)-3-oxopropanethioamide
CID 63603860
4-[3-(3,5-dichlorophenyl)prop-2-enoyl]-3-ethylpiperazin-2-one
CID 77000406
3-ethyl-4-[2-(2-methylphenyl)acetyl]piperazin-2-one
CID 63601493
4-[3-(3-chloro-4-methylphenyl)propanoyl]-3-ethylpiperazin-2-one
CID 63601524
methyl 2-[(2R)-1-[2-[1-(4-chlorophenyl)tetrazol-5-yl]sulfanylacetyl]-3-oxopiperazin-2-yl]acetate
CID 2445703
3-ethyl-4-(2-piperazin-1-ylacetyl)piperazin-2-one
CID 63600882
3-ethyl-4-(3-methylpentanoyl)piperazin-2-one
CID 114875520
4-(2-chloro-5-sulfanylbenzoyl)-3-ethylpiperazin-2-one
CID 107029813

Frequently Asked Questions

What is the IUPAC name of 4-[2-(4-chlorophenyl)sulfanylacetyl]-3-ethylpiperazin-2-one?
The IUPAC name of 4-[2-(4-chlorophenyl)sulfanylacetyl]-3-ethylpiperazin-2-one (CID 63601860) is 4-[2-(4-chlorophenyl)sulfanylacetyl]-3-ethylpiperazin-2-one.
What is the SMILES notation for 4-[2-(4-chlorophenyl)sulfanylacetyl]-3-ethylpiperazin-2-one?
The canonical SMILES for 4-[2-(4-chlorophenyl)sulfanylacetyl]-3-ethylpiperazin-2-one is CCC1C(=O)NCCN1C(=O)CSc1ccc(Cl)cc1.
What is the InChIKey of 4-[2-(4-chlorophenyl)sulfanylacetyl]-3-ethylpiperazin-2-one?
The InChIKey is LHGJNUUOFNOOAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17ClN2O2S/c1-2-12-14(19)16-7-8-17(12)13(18)9-20-11-5-3-10(15)4-6-11/h3-6,12H,2,7-9H2,1H3,(H,16,19).
What are the key properties of 4-[2-(4-chlorophenyl)sulfanylacetyl]-3-ethylpiperazin-2-one?
4-[2-(4-chlorophenyl)sulfanylacetyl]-3-ethylpiperazin-2-one has a molecular weight of 312.82 g/mol, XLogP of 2.17, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(4-chlorophenyl)sulfanylacetyl]-3-ethylpiperazin-2-one is sourced from PubChem (CID 63601860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).