1-[2-(3-chlorophenyl)piperazin-1-yl]-2-propylsulfonylethanone

C15H21ClN2O3S — CID 120801882

IUPAC1-[2-(3-chlorophenyl)piperazin-1-yl]-2-propylsulfonylethanone
SMILESCCCS(=O)(=O)CC(=O)N1CCNCC1c1cccc(Cl)c1
InChIInChI=1S/C15H21ClN2O3S/c1-2-8-22(20,21)11-15(19)18-7-6-17-10-14(18)12-4-3-5-13(16)9-12/h3-5,9,14,17H,2,6-8,10-11H2,1H3
InChIKeySCBMNANJWDMSGF-UHFFFAOYSA-N
MW344.86 g/mol
LogP1.64
Rot. Bonds5

About 1-[2-(3-chlorophenyl)piperazin-1-yl]-2-propylsulfonylethanone

1-[2-(3-chlorophenyl)piperazin-1-yl]-2-propylsulfonylethanone (PubChem CID 120801882) has the molecular formula C15H21ClN2O3S and a molecular weight of 344.86 g/mol. Its IUPAC name is 1-[2-(3-chlorophenyl)piperazin-1-yl]-2-propylsulfonylethanone.

Molecular Properties

Compound Name1-[2-(3-chlorophenyl)piperazin-1-yl]-2-propylsulfonylethanone
PubChem CID120801882
Molecular FormulaC15H21ClN2O3S
Molecular Weight344.86 g/mol
Exact Mass344.10
IUPAC Name1-[2-(3-chlorophenyl)piperazin-1-yl]-2-propylsulfonylethanone
SMILESCCCS(=O)(=O)CC(=O)N1CCNCC1c1cccc(Cl)c1
InChIInChI=1S/C15H21ClN2O3S/c1-2-8-22(20,21)11-15(19)18-7-6-17-10-14(18)12-4-3-5-13(16)9-12/h3-5,9,14,17H,2,6-8,10-11H2,1H3
InChIKeySCBMNANJWDMSGF-UHFFFAOYSA-N
XLogP1.64
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.86
LogP ≤ 51.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-ethylsulfonyl-1-[2-(3-fluorophenyl)piperazin-1-yl]ethanone
CID 120736236
1-[2-(3-chlorophenyl)piperazin-1-yl]-4,4-dimethylpentan-1-one;hydrochloride
CID 120803430
1-[2-(3-chlorophenyl)piperazin-1-yl]-2-(4-fluorophenyl)ethanone
CID 120803593
4-[2-(3-chlorophenyl)piperazin-1-yl]-4-oxo-N-propylbutanamide;hydrochloride
CID 120802257
1-[2-(3-chlorophenyl)piperazin-1-yl]-4-methylpentan-1-one;hydrochloride
CID 120802381
1-[2-(3-chlorophenyl)piperazin-1-yl]-2-methylpentan-1-one
CID 120802410
1-[2-(3-chlorophenyl)piperazin-1-yl]-4,4,4-trifluorobutan-1-one;hydrochloride
CID 120802347
5-[2-(3-chlorophenyl)piperazin-1-yl]-N-ethyl-5-oxopentanamide;hydrochloride
CID 120801869
2-pentylsulfonyl-1-(2-pyridin-3-ylpiperazin-1-yl)ethanone
CID 120731933
1-[4-[2-(3-chlorophenyl)piperazine-1-carbonyl]phenyl]propan-1-one
CID 120802746
[2-(3-chlorophenyl)piperazin-1-yl]-(2-methylphenyl)methanone
CID 120801994
1-[2-(3-chlorophenyl)piperazin-1-yl]-2-(3,4-dimethoxyphenyl)ethanone
CID 120802446

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3-chlorophenyl)piperazin-1-yl]-2-propylsulfonylethanone?
The IUPAC name of 1-[2-(3-chlorophenyl)piperazin-1-yl]-2-propylsulfonylethanone (CID 120801882) is 1-[2-(3-chlorophenyl)piperazin-1-yl]-2-propylsulfonylethanone.
What is the SMILES notation for 1-[2-(3-chlorophenyl)piperazin-1-yl]-2-propylsulfonylethanone?
The canonical SMILES for 1-[2-(3-chlorophenyl)piperazin-1-yl]-2-propylsulfonylethanone is CCCS(=O)(=O)CC(=O)N1CCNCC1c1cccc(Cl)c1.
What is the InChIKey of 1-[2-(3-chlorophenyl)piperazin-1-yl]-2-propylsulfonylethanone?
The InChIKey is SCBMNANJWDMSGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21ClN2O3S/c1-2-8-22(20,21)11-15(19)18-7-6-17-10-14(18)12-4-3-5-13(16)9-12/h3-5,9,14,17H,2,6-8,10-11H2,1H3.
What are the key properties of 1-[2-(3-chlorophenyl)piperazin-1-yl]-2-propylsulfonylethanone?
1-[2-(3-chlorophenyl)piperazin-1-yl]-2-propylsulfonylethanone has a molecular weight of 344.86 g/mol, XLogP of 1.64, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3-chlorophenyl)piperazin-1-yl]-2-propylsulfonylethanone is sourced from PubChem (CID 120801882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).