1-[2-(2-chlorophenyl)piperazin-1-yl]-2-(2-methylpropylsulfonyl)ethanone

C16H23ClN2O3S — CID 120739842

IUPAC1-[2-(2-chlorophenyl)piperazin-1-yl]-2-(2-methylpropylsulfonyl)ethanone
SMILESCC(C)CS(=O)(=O)CC(=O)N1CCNCC1c1ccccc1Cl
InChIInChI=1S/C16H23ClN2O3S/c1-12(2)10-23(21,22)11-16(20)19-8-7-18-9-15(19)13-5-3-4-6-14(13)17/h3-6,12,15,18H,7-11H2,1-2H3
InChIKeyYCSUUQBPGFWYNT-UHFFFAOYSA-N
MW358.89 g/mol
LogP1.88
Rot. Bonds5

About 1-[2-(2-chlorophenyl)piperazin-1-yl]-2-(2-methylpropylsulfonyl)ethanone

1-[2-(2-chlorophenyl)piperazin-1-yl]-2-(2-methylpropylsulfonyl)ethanone (PubChem CID 120739842) has the molecular formula C16H23ClN2O3S and a molecular weight of 358.89 g/mol. Its IUPAC name is 1-[2-(2-chlorophenyl)piperazin-1-yl]-2-(2-methylpropylsulfonyl)ethanone.

Molecular Properties

Compound Name1-[2-(2-chlorophenyl)piperazin-1-yl]-2-(2-methylpropylsulfonyl)ethanone
PubChem CID120739842
Molecular FormulaC16H23ClN2O3S
Molecular Weight358.89 g/mol
Exact Mass358.11
IUPAC Name1-[2-(2-chlorophenyl)piperazin-1-yl]-2-(2-methylpropylsulfonyl)ethanone
SMILESCC(C)CS(=O)(=O)CC(=O)N1CCNCC1c1ccccc1Cl
InChIInChI=1S/C16H23ClN2O3S/c1-12(2)10-23(21,22)11-16(20)19-8-7-18-9-15(19)13-5-3-4-6-14(13)17/h3-6,12,15,18H,7-11H2,1-2H3
InChIKeyYCSUUQBPGFWYNT-UHFFFAOYSA-N
XLogP1.88
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.89
LogP ≤ 51.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[2-(2-chlorophenyl)piperazin-1-yl]-3-methylbutan-1-one;hydrochloride
CID 120739225
1-[2-(2-chlorophenyl)piperazin-1-yl]hexan-1-one;hydrochloride
CID 120739229
1-[2-(2-chlorophenyl)piperazin-1-yl]-4-methylsulfonylbutan-1-one;hydrochloride
CID 120739571
1-[2-(2-chlorophenyl)piperazin-1-yl]-3-methoxypropan-1-one
CID 120739374
1-[2-(2-chlorophenyl)piperazin-1-yl]-2-methylbutan-1-one
CID 120739628
N-[2-[2-(2-chlorophenyl)piperazin-1-yl]-2-oxoethyl]acetamide
CID 120739448
1-[2-(2-chlorophenyl)piperazin-1-yl]-2-(2-methylphenyl)ethanone
CID 120739908
1-[2-(2-chlorophenyl)piperazin-1-yl]-2-ethylbutan-1-one;hydrochloride
CID 120739465
1-[2-(2-chlorophenyl)piperazin-1-yl]-3-ethoxypropan-1-one
CID 120738227
1-[2-(2-chlorophenyl)piperazin-1-yl]-2-methylpentan-1-one;hydrochloride
CID 120738310
1-[2-(2-chlorophenyl)piperazin-1-yl]-5-methoxypentan-1-one
CID 120739566
1-[2-(2-chlorophenyl)piperazin-1-yl]-3-ethoxypropan-1-one;hydrochloride
CID 120738226

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2-chlorophenyl)piperazin-1-yl]-2-(2-methylpropylsulfonyl)ethanone?
The IUPAC name of 1-[2-(2-chlorophenyl)piperazin-1-yl]-2-(2-methylpropylsulfonyl)ethanone (CID 120739842) is 1-[2-(2-chlorophenyl)piperazin-1-yl]-2-(2-methylpropylsulfonyl)ethanone.
What is the SMILES notation for 1-[2-(2-chlorophenyl)piperazin-1-yl]-2-(2-methylpropylsulfonyl)ethanone?
The canonical SMILES for 1-[2-(2-chlorophenyl)piperazin-1-yl]-2-(2-methylpropylsulfonyl)ethanone is CC(C)CS(=O)(=O)CC(=O)N1CCNCC1c1ccccc1Cl.
What is the InChIKey of 1-[2-(2-chlorophenyl)piperazin-1-yl]-2-(2-methylpropylsulfonyl)ethanone?
The InChIKey is YCSUUQBPGFWYNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23ClN2O3S/c1-12(2)10-23(21,22)11-16(20)19-8-7-18-9-15(19)13-5-3-4-6-14(13)17/h3-6,12,15,18H,7-11H2,1-2H3.
What are the key properties of 1-[2-(2-chlorophenyl)piperazin-1-yl]-2-(2-methylpropylsulfonyl)ethanone?
1-[2-(2-chlorophenyl)piperazin-1-yl]-2-(2-methylpropylsulfonyl)ethanone has a molecular weight of 358.89 g/mol, XLogP of 1.88, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2-chlorophenyl)piperazin-1-yl]-2-(2-methylpropylsulfonyl)ethanone is sourced from PubChem (CID 120739842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).