1-[2-(2-chlorophenyl)piperazin-1-yl]-4-methylsulfonylbutan-1-one;hydrochloride

C15H22Cl2N2O3S — CID 120739571

IUPAC1-[2-(2-chlorophenyl)piperazin-1-yl]-4-methylsulfonylbutan-1-one;hydrochloride
SMILESCS(=O)(=O)CCCC(=O)N1CCNCC1c1ccccc1Cl.Cl
InChIInChI=1S/C15H21ClN2O3S.ClH/c1-22(20,21)10-4-7-15(19)18-9-8-17-11-14(18)12-5-2-3-6-13(12)16;/h2-3,5-6,14,17H,4,7-11H2,1H3;1H
InChIKeyRDTVYRHBHKIBQG-UHFFFAOYSA-N
MW381.33 g/mol
LogP2.06
Rot. Bonds5

About 1-[2-(2-chlorophenyl)piperazin-1-yl]-4-methylsulfonylbutan-1-one;hydrochloride

1-[2-(2-chlorophenyl)piperazin-1-yl]-4-methylsulfonylbutan-1-one;hydrochloride (PubChem CID 120739571) has the molecular formula C15H22Cl2N2O3S and a molecular weight of 381.33 g/mol. Its IUPAC name is 1-[2-(2-chlorophenyl)piperazin-1-yl]-4-methylsulfonylbutan-1-one;hydrochloride.

Molecular Properties

Compound Name1-[2-(2-chlorophenyl)piperazin-1-yl]-4-methylsulfonylbutan-1-one;hydrochloride
PubChem CID120739571
Molecular FormulaC15H22Cl2N2O3S
Molecular Weight381.33 g/mol
Exact Mass380.07
IUPAC Name1-[2-(2-chlorophenyl)piperazin-1-yl]-4-methylsulfonylbutan-1-one;hydrochloride
SMILESCS(=O)(=O)CCCC(=O)N1CCNCC1c1ccccc1Cl.Cl
InChIInChI=1S/C15H21ClN2O3S.ClH/c1-22(20,21)10-4-7-15(19)18-9-8-17-11-14(18)12-5-2-3-6-13(12)16;/h2-3,5-6,14,17H,4,7-11H2,1H3;1H
InChIKeyRDTVYRHBHKIBQG-UHFFFAOYSA-N
XLogP2.06
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.33
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[2-(2-methoxyphenyl)piperazin-1-yl]-4-methylsulfonylbutan-1-one;hydrochloride
CID 120734946
1-[2-(2-chlorophenyl)piperazin-1-yl]hexan-1-one;hydrochloride
CID 120739229
1-[2-(2-chlorophenyl)piperazin-1-yl]-5-methoxypentan-1-one
CID 120739566
5-[2-(2-chlorophenyl)piperazin-1-yl]-N,N-diethyl-5-oxopentanamide;hydrochloride
CID 120738621
5-[2-(2-chlorophenyl)piperazin-1-yl]-N-ethyl-5-oxopentanamide;hydrochloride
CID 120739793
1-[2-(2-chlorophenyl)piperazin-1-yl]-3-methoxypropan-1-one
CID 120739374
1-[2-(2-chlorophenyl)piperazin-1-yl]-3-ethoxypropan-1-one;hydrochloride
CID 120738226
1-[2-(2-chlorophenyl)piperazin-1-yl]-3-ethoxypropan-1-one
CID 120738227
1-[2-(2-chlorophenyl)piperazin-1-yl]-3-methylbutan-1-one;hydrochloride
CID 120739225
4-[2-(2-chlorophenyl)piperazin-1-yl]-4-oxo-N-propylbutanamide;hydrochloride
CID 120738623
1-[2-(2-chlorophenyl)piperazin-1-yl]-3-(4-methoxyphenoxy)propan-1-one;hydrochloride
CID 120738747
1-[2-(2-chlorophenyl)piperazin-1-yl]-2-(2-methylpropylsulfonyl)ethanone
CID 120739842

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2-chlorophenyl)piperazin-1-yl]-4-methylsulfonylbutan-1-one;hydrochloride?
The IUPAC name of 1-[2-(2-chlorophenyl)piperazin-1-yl]-4-methylsulfonylbutan-1-one;hydrochloride (CID 120739571) is 1-[2-(2-chlorophenyl)piperazin-1-yl]-4-methylsulfonylbutan-1-one;hydrochloride.
What is the SMILES notation for 1-[2-(2-chlorophenyl)piperazin-1-yl]-4-methylsulfonylbutan-1-one;hydrochloride?
The canonical SMILES for 1-[2-(2-chlorophenyl)piperazin-1-yl]-4-methylsulfonylbutan-1-one;hydrochloride is CS(=O)(=O)CCCC(=O)N1CCNCC1c1ccccc1Cl.Cl.
What is the InChIKey of 1-[2-(2-chlorophenyl)piperazin-1-yl]-4-methylsulfonylbutan-1-one;hydrochloride?
The InChIKey is RDTVYRHBHKIBQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21ClN2O3S.ClH/c1-22(20,21)10-4-7-15(19)18-9-8-17-11-14(18)12-5-2-3-6-13(12)16;/h2-3,5-6,14,17H,4,7-11H2,1H3;1H.
What are the key properties of 1-[2-(2-chlorophenyl)piperazin-1-yl]-4-methylsulfonylbutan-1-one;hydrochloride?
1-[2-(2-chlorophenyl)piperazin-1-yl]-4-methylsulfonylbutan-1-one;hydrochloride has a molecular weight of 381.33 g/mol, XLogP of 2.06, 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]-4-methylsulfonylbutan-1-one;hydrochloride is sourced from PubChem (CID 120739571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).