(4-chlorophenyl)-[4-(2-sulfanylbenzoyl)piperazin-1-yl]methanone

C18H17ClN2O2S — CID 108534125

IUPAC(4-chlorophenyl)-[4-(2-sulfanylbenzoyl)piperazin-1-yl]methanone
SMILESO=C(c1ccc(Cl)cc1)N1CCN(C(=O)c2ccccc2S)CC1
InChIInChI=1S/C18H17ClN2O2S/c19-14-7-5-13(6-8-14)17(22)20-9-11-21(12-10-20)18(23)15-3-1-2-4-16(15)24/h1-8,24H,9-12H2
InChIKeyOACILFHIHJKBEP-UHFFFAOYSA-N
MW360.87 g/mol
LogP3.23
Rot. Bonds2

About (4-chlorophenyl)-[4-(2-sulfanylbenzoyl)piperazin-1-yl]methanone

(4-chlorophenyl)-[4-(2-sulfanylbenzoyl)piperazin-1-yl]methanone (PubChem CID 108534125) has the molecular formula C18H17ClN2O2S and a molecular weight of 360.87 g/mol. Its IUPAC name is (4-chlorophenyl)-[4-(2-sulfanylbenzoyl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name(4-chlorophenyl)-[4-(2-sulfanylbenzoyl)piperazin-1-yl]methanone
PubChem CID108534125
Molecular FormulaC18H17ClN2O2S
Molecular Weight360.87 g/mol
Exact Mass360.07
IUPAC Name(4-chlorophenyl)-[4-(2-sulfanylbenzoyl)piperazin-1-yl]methanone
SMILESO=C(c1ccc(Cl)cc1)N1CCN(C(=O)c2ccccc2S)CC1
InChIInChI=1S/C18H17ClN2O2S/c19-14-7-5-13(6-8-14)17(22)20-9-11-21(12-10-20)18(23)15-3-1-2-4-16(15)24/h1-8,24H,9-12H2
InChIKeyOACILFHIHJKBEP-UHFFFAOYSA-N
XLogP3.23
TPSA40.62 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.87
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[4-(2-chlorobenzoyl)piperazin-1-yl]-(4-chlorophenyl)methanone
CID 46550522
(4-methoxyphenyl)-[4-(2-sulfanylbenzoyl)piperazin-1-yl]methanone
CID 108533518
[4-(2,5-dichlorobenzoyl)-1,4-diazepan-1-yl]-(2-sulfanylphenyl)methanone
CID 108547390
(4-chlorophenyl)-[4-(2-methoxybenzoyl)piperazin-1-yl]methanone
CID 46555244
2-chloro-1-[4-(2-sulfanylbenzoyl)piperazin-1-yl]ethanone
CID 108569413
1-[4-(4-chlorobenzoyl)piperazin-1-yl]-2,2-diphenylethanone
CID 108533859
4-[4-(2-chlorobenzoyl)piperazine-1-carbonyl]benzoic acid
CID 2050566
1,3-benzodioxol-5-yl-[4-(2-sulfanylbenzoyl)piperazin-1-yl]methanone
CID 108536588
N,N-dimethyl-4-(2-sulfanylbenzoyl)piperazine-1-carboxamide
CID 108569403
piperazine;pyrrolidin-1-yl-(2-sulfanylphenyl)methanone
CID 158455886
2-ethyl-1-[4-(2-sulfanylbenzoyl)piperazin-1-yl]butan-1-one
CID 108536569
[4-(2-fluorobenzoyl)piperazin-1-yl]-phenylmethanone
CID 776715

Frequently Asked Questions

What is the IUPAC name of (4-chlorophenyl)-[4-(2-sulfanylbenzoyl)piperazin-1-yl]methanone?
The IUPAC name of (4-chlorophenyl)-[4-(2-sulfanylbenzoyl)piperazin-1-yl]methanone (CID 108534125) is (4-chlorophenyl)-[4-(2-sulfanylbenzoyl)piperazin-1-yl]methanone.
What is the SMILES notation for (4-chlorophenyl)-[4-(2-sulfanylbenzoyl)piperazin-1-yl]methanone?
The canonical SMILES for (4-chlorophenyl)-[4-(2-sulfanylbenzoyl)piperazin-1-yl]methanone is O=C(c1ccc(Cl)cc1)N1CCN(C(=O)c2ccccc2S)CC1.
What is the InChIKey of (4-chlorophenyl)-[4-(2-sulfanylbenzoyl)piperazin-1-yl]methanone?
The InChIKey is OACILFHIHJKBEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17ClN2O2S/c19-14-7-5-13(6-8-14)17(22)20-9-11-21(12-10-20)18(23)15-3-1-2-4-16(15)24/h1-8,24H,9-12H2.
What are the key properties of (4-chlorophenyl)-[4-(2-sulfanylbenzoyl)piperazin-1-yl]methanone?
(4-chlorophenyl)-[4-(2-sulfanylbenzoyl)piperazin-1-yl]methanone has a molecular weight of 360.87 g/mol, XLogP of 3.23, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-chlorophenyl)-[4-(2-sulfanylbenzoyl)piperazin-1-yl]methanone is sourced from PubChem (CID 108534125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).