4-(2-chloro-5-sulfanylbenzoyl)-3-ethylpiperazin-2-one

C13H15ClN2O2S — CID 107029813

IUPAC4-(2-chloro-5-sulfanylbenzoyl)-3-ethylpiperazin-2-one
SMILESCCC1C(=O)NCCN1C(=O)c1cc(S)ccc1Cl
InChIInChI=1S/C13H15ClN2O2S/c1-2-11-12(17)15-5-6-16(11)13(18)9-7-8(19)3-4-10(9)14/h3-4,7,11,19H,2,5-6H2,1H3,(H,15,17)
InChIKeyAFRZORNULSTWDY-UHFFFAOYSA-N
MW298.80 g/mol
LogP1.98
Rot. Bonds2

About 4-(2-chloro-5-sulfanylbenzoyl)-3-ethylpiperazin-2-one

4-(2-chloro-5-sulfanylbenzoyl)-3-ethylpiperazin-2-one (PubChem CID 107029813) has the molecular formula C13H15ClN2O2S and a molecular weight of 298.80 g/mol. Its IUPAC name is 4-(2-chloro-5-sulfanylbenzoyl)-3-ethylpiperazin-2-one.

Molecular Properties

Compound Name4-(2-chloro-5-sulfanylbenzoyl)-3-ethylpiperazin-2-one
PubChem CID107029813
Molecular FormulaC13H15ClN2O2S
Molecular Weight298.80 g/mol
Exact Mass298.05
IUPAC Name4-(2-chloro-5-sulfanylbenzoyl)-3-ethylpiperazin-2-one
SMILESCCC1C(=O)NCCN1C(=O)c1cc(S)ccc1Cl
InChIInChI=1S/C13H15ClN2O2S/c1-2-11-12(17)15-5-6-16(11)13(18)9-7-8(19)3-4-10(9)14/h3-4,7,11,19H,2,5-6H2,1H3,(H,15,17)
InChIKeyAFRZORNULSTWDY-UHFFFAOYSA-N
XLogP1.98
TPSA49.41 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.80
LogP ≤ 51.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

4-(4-bromo-2-chlorobenzoyl)-3-ethylpiperazin-2-one
CID 63600677
3-ethyl-4-(2-methylbenzoyl)piperazin-2-one
CID 63601884
4-(2,4-dibromobenzoyl)-3-ethylpiperazin-2-one
CID 103882803
4-(2,5-dimethylthiophene-3-carbonyl)-3-ethylpiperazin-2-one
CID 63601701
4-(5-bromo-2-chloropyridine-3-carbonyl)-3-ethylpiperazin-2-one
CID 63601394
3-ethyl-4-[2-(methylamino)benzoyl]piperazin-2-one
CID 63604913
4-(5-amino-2-bromobenzoyl)-3-ethylpiperazin-2-one
CID 55215755
4-(2-chloro-6-methylpyridine-4-carbonyl)-3-ethylpiperazin-2-one
CID 113378431
3-ethyl-4-[5-methyl-2-(methylamino)benzoyl]piperazin-2-one
CID 63604617
3-ethyl-4-(2-hydroxy-3,5-diiodobenzoyl)piperazin-2-one
CID 63601340
3-ethyl-4-(2-methyl-5-nitrobenzoyl)piperazin-2-one
CID 63602604
4-(2-bromo-5-methoxybenzoyl)-3-ethylpiperazin-2-one
CID 63601017

Frequently Asked Questions

What is the IUPAC name of 4-(2-chloro-5-sulfanylbenzoyl)-3-ethylpiperazin-2-one?
The IUPAC name of 4-(2-chloro-5-sulfanylbenzoyl)-3-ethylpiperazin-2-one (CID 107029813) is 4-(2-chloro-5-sulfanylbenzoyl)-3-ethylpiperazin-2-one.
What is the SMILES notation for 4-(2-chloro-5-sulfanylbenzoyl)-3-ethylpiperazin-2-one?
The canonical SMILES for 4-(2-chloro-5-sulfanylbenzoyl)-3-ethylpiperazin-2-one is CCC1C(=O)NCCN1C(=O)c1cc(S)ccc1Cl.
What is the InChIKey of 4-(2-chloro-5-sulfanylbenzoyl)-3-ethylpiperazin-2-one?
The InChIKey is AFRZORNULSTWDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClN2O2S/c1-2-11-12(17)15-5-6-16(11)13(18)9-7-8(19)3-4-10(9)14/h3-4,7,11,19H,2,5-6H2,1H3,(H,15,17).
What are the key properties of 4-(2-chloro-5-sulfanylbenzoyl)-3-ethylpiperazin-2-one?
4-(2-chloro-5-sulfanylbenzoyl)-3-ethylpiperazin-2-one has a molecular weight of 298.80 g/mol, XLogP of 1.98, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-chloro-5-sulfanylbenzoyl)-3-ethylpiperazin-2-one is sourced from PubChem (CID 107029813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).