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

C16H25ClN2O4S — CID 120734946

IUPAC1-[2-(2-methoxyphenyl)piperazin-1-yl]-4-methylsulfonylbutan-1-one;hydrochloride
SMILESCOc1ccccc1C1CNCCN1C(=O)CCCS(C)(=O)=O.Cl
InChIInChI=1S/C16H24N2O4S.ClH/c1-22-15-7-4-3-6-13(15)14-12-17-9-10-18(14)16(19)8-5-11-23(2,20)21;/h3-4,6-7,14,17H,5,8-12H2,1-2H3;1H
InChIKeyMELAUTFZTUYKLM-UHFFFAOYSA-N
MW376.91 g/mol
LogP1.41
Rot. Bonds6

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

1-[2-(2-methoxyphenyl)piperazin-1-yl]-4-methylsulfonylbutan-1-one;hydrochloride (PubChem CID 120734946) has the molecular formula C16H25ClN2O4S and a molecular weight of 376.91 g/mol. Its IUPAC name is 1-[2-(2-methoxyphenyl)piperazin-1-yl]-4-methylsulfonylbutan-1-one;hydrochloride.

Molecular Properties

Compound Name1-[2-(2-methoxyphenyl)piperazin-1-yl]-4-methylsulfonylbutan-1-one;hydrochloride
PubChem CID120734946
Molecular FormulaC16H25ClN2O4S
Molecular Weight376.91 g/mol
Exact Mass376.12
IUPAC Name1-[2-(2-methoxyphenyl)piperazin-1-yl]-4-methylsulfonylbutan-1-one;hydrochloride
SMILESCOc1ccccc1C1CNCCN1C(=O)CCCS(C)(=O)=O.Cl
InChIInChI=1S/C16H24N2O4S.ClH/c1-22-15-7-4-3-6-13(15)14-12-17-9-10-18(14)16(19)8-5-11-23(2,20)21;/h3-4,6-7,14,17H,5,8-12H2,1-2H3;1H
InChIKeyMELAUTFZTUYKLM-UHFFFAOYSA-N
XLogP1.41
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.91
LogP ≤ 51.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 1-[2-(2-methoxyphenyl)piperazin-1-yl]-4-methylsulfonylbutan-1-one;hydrochloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[2-(2-chlorophenyl)piperazin-1-yl]-4-methylsulfonylbutan-1-one;hydrochloride
CID 120739571
1-[2-(2-methoxyphenyl)piperazin-1-yl]-4-phenoxybutan-1-one
CID 120733673
1-[2-(2-methoxyphenyl)piperazin-1-yl]-2-pentylsulfonylethanone;hydrochloride
CID 120734916
1-[2-(2-methoxyphenyl)piperazin-1-yl]-4-thiophen-2-ylbutan-1-one;hydrochloride
CID 120733635
1-[2-(2-methoxyphenyl)piperazin-1-yl]-4-phenylbutane-1,4-dione;hydrochloride
CID 120735112
1-[2-(2-methoxyphenyl)piperazin-1-yl]-4-(4-methylphenyl)butan-1-one
CID 120734991
1-[2-(2-methoxyphenyl)piperazin-1-yl]-4-phenylbutane-1,4-dione
CID 120735113
1-[2-(2-methoxyphenyl)piperazin-1-yl]-3-pyridin-4-ylpropan-1-one;dihydrochloride
CID 120733090
N-[2-[2-(2-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-2-propan-2-yloxyethanesulfonamide;hydrochloride
CID 120734138
3-[4-[2-(2-methoxyphenyl)piperazin-1-yl]-4-oxobutyl]-1-methylimidazolidine-2,4-dione
CID 120735391
3-(4-methoxyphenyl)-1-[2-(2-methoxyphenyl)piperazin-1-yl]propan-1-one
CID 120735115
1-[2-(2-methoxyphenyl)piperazin-1-yl]-2-pentoxyethanone;hydrochloride
CID 120733856

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2-methoxyphenyl)piperazin-1-yl]-4-methylsulfonylbutan-1-one;hydrochloride?
The IUPAC name of 1-[2-(2-methoxyphenyl)piperazin-1-yl]-4-methylsulfonylbutan-1-one;hydrochloride (CID 120734946) is 1-[2-(2-methoxyphenyl)piperazin-1-yl]-4-methylsulfonylbutan-1-one;hydrochloride.
What is the SMILES notation for 1-[2-(2-methoxyphenyl)piperazin-1-yl]-4-methylsulfonylbutan-1-one;hydrochloride?
The canonical SMILES for 1-[2-(2-methoxyphenyl)piperazin-1-yl]-4-methylsulfonylbutan-1-one;hydrochloride is COc1ccccc1C1CNCCN1C(=O)CCCS(C)(=O)=O.Cl.
What is the InChIKey of 1-[2-(2-methoxyphenyl)piperazin-1-yl]-4-methylsulfonylbutan-1-one;hydrochloride?
The InChIKey is MELAUTFZTUYKLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2O4S.ClH/c1-22-15-7-4-3-6-13(15)14-12-17-9-10-18(14)16(19)8-5-11-23(2,20)21;/h3-4,6-7,14,17H,5,8-12H2,1-2H3;1H.
What are the key properties of 1-[2-(2-methoxyphenyl)piperazin-1-yl]-4-methylsulfonylbutan-1-one;hydrochloride?
1-[2-(2-methoxyphenyl)piperazin-1-yl]-4-methylsulfonylbutan-1-one;hydrochloride has a molecular weight of 376.91 g/mol, XLogP of 1.41, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2-methoxyphenyl)piperazin-1-yl]-4-methylsulfonylbutan-1-one;hydrochloride is sourced from PubChem (CID 120734946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).