2-chloro-1-[4-(2-sulfanylbenzoyl)piperazin-1-yl]ethanone

C13H15ClN2O2S — CID 108569413

IUPAC2-chloro-1-[4-(2-sulfanylbenzoyl)piperazin-1-yl]ethanone
SMILESO=C(CCl)N1CCN(C(=O)c2ccccc2S)CC1
InChIInChI=1S/C13H15ClN2O2S/c14-9-12(17)15-5-7-16(8-6-15)13(18)10-3-1-2-4-11(10)19/h1-4,19H,5-9H2
InChIKeyZSSYUVPULBRUJM-UHFFFAOYSA-N
MW298.79 g/mol
LogP1.50
Rot. Bonds2

About 2-chloro-1-[4-(2-sulfanylbenzoyl)piperazin-1-yl]ethanone

2-chloro-1-[4-(2-sulfanylbenzoyl)piperazin-1-yl]ethanone (PubChem CID 108569413) has the molecular formula C13H15ClN2O2S and a molecular weight of 298.79 g/mol. Its IUPAC name is 2-chloro-1-[4-(2-sulfanylbenzoyl)piperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-chloro-1-[4-(2-sulfanylbenzoyl)piperazin-1-yl]ethanone
PubChem CID108569413
Molecular FormulaC13H15ClN2O2S
Molecular Weight298.79 g/mol
Exact Mass298.05
IUPAC Name2-chloro-1-[4-(2-sulfanylbenzoyl)piperazin-1-yl]ethanone
SMILESO=C(CCl)N1CCN(C(=O)c2ccccc2S)CC1
InChIInChI=1S/C13H15ClN2O2S/c14-9-12(17)15-5-7-16(8-6-15)13(18)10-3-1-2-4-11(10)19/h1-4,19H,5-9H2
InChIKeyZSSYUVPULBRUJM-UHFFFAOYSA-N
XLogP1.50
TPSA40.62 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.79
LogP ≤ 51.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-chloro-1-[4-(naphthalene-1-carbonyl)piperazin-1-yl]ethanone
CID 108569251
2-methoxy-1-[4-(2-sulfanylbenzoyl)-1,4-diazepan-1-yl]ethanone
CID 108547455
(4-chlorophenyl)-[4-(2-sulfanylbenzoyl)piperazin-1-yl]methanone
CID 108534125
2-ethyl-1-[4-(2-sulfanylbenzoyl)piperazin-1-yl]butan-1-one
CID 108536569
N,N-dimethyl-4-(2-sulfanylbenzoyl)piperazine-1-carboxamide
CID 108569403
piperazine;pyrrolidin-1-yl-(2-sulfanylphenyl)methanone
CID 158455886
2-(1-adamantyl)-1-[4-(2-sulfanylbenzoyl)-1,4-diazepan-1-yl]ethanone
CID 108545363
[4-(2,5-dichlorobenzoyl)-1,4-diazepan-1-yl]-(2-sulfanylphenyl)methanone
CID 108547390
2,2-diphenyl-1-[4-(2-sulfanylbenzoyl)-1,4-diazepan-1-yl]ethanone
CID 108544395
1-[4,7-bis(2-chloroacetyl)-1,4,7-triazonan-1-yl]-2-chloroethanone
CID 67742151
(4-methoxyphenyl)-[4-(2-sulfanylbenzoyl)piperazin-1-yl]methanone
CID 108533518
3-(3,4-dimethoxyphenyl)-1-[4-(2-sulfanylbenzoyl)piperazin-1-yl]propan-1-one
CID 108536579

Frequently Asked Questions

What is the IUPAC name of 2-chloro-1-[4-(2-sulfanylbenzoyl)piperazin-1-yl]ethanone?
The IUPAC name of 2-chloro-1-[4-(2-sulfanylbenzoyl)piperazin-1-yl]ethanone (CID 108569413) is 2-chloro-1-[4-(2-sulfanylbenzoyl)piperazin-1-yl]ethanone.
What is the SMILES notation for 2-chloro-1-[4-(2-sulfanylbenzoyl)piperazin-1-yl]ethanone?
The canonical SMILES for 2-chloro-1-[4-(2-sulfanylbenzoyl)piperazin-1-yl]ethanone is O=C(CCl)N1CCN(C(=O)c2ccccc2S)CC1.
What is the InChIKey of 2-chloro-1-[4-(2-sulfanylbenzoyl)piperazin-1-yl]ethanone?
The InChIKey is ZSSYUVPULBRUJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClN2O2S/c14-9-12(17)15-5-7-16(8-6-15)13(18)10-3-1-2-4-11(10)19/h1-4,19H,5-9H2.
What are the key properties of 2-chloro-1-[4-(2-sulfanylbenzoyl)piperazin-1-yl]ethanone?
2-chloro-1-[4-(2-sulfanylbenzoyl)piperazin-1-yl]ethanone has a molecular weight of 298.79 g/mol, XLogP of 1.50, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-1-[4-(2-sulfanylbenzoyl)piperazin-1-yl]ethanone is sourced from PubChem (CID 108569413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).