1-[2-(2-methoxyphenyl)piperazin-1-yl]-2-pentylsulfonylethanone;hydrochloride

C18H29ClN2O4S — CID 120734916

IUPAC1-[2-(2-methoxyphenyl)piperazin-1-yl]-2-pentylsulfonylethanone;hydrochloride
SMILESCCCCCS(=O)(=O)CC(=O)N1CCNCC1c1ccccc1OC.Cl
InChIInChI=1S/C18H28N2O4S.ClH/c1-3-4-7-12-25(22,23)14-18(21)20-11-10-19-13-16(20)15-8-5-6-9-17(15)24-2;/h5-6,8-9,16,19H,3-4,7,10-14H2,1-2H3;1H
InChIKeyUIJVEAVMOVESFR-UHFFFAOYSA-N
MW404.96 g/mol
LogP2.19
Rot. Bonds8

About 1-[2-(2-methoxyphenyl)piperazin-1-yl]-2-pentylsulfonylethanone;hydrochloride

1-[2-(2-methoxyphenyl)piperazin-1-yl]-2-pentylsulfonylethanone;hydrochloride (PubChem CID 120734916) has the molecular formula C18H29ClN2O4S and a molecular weight of 404.96 g/mol. Its IUPAC name is 1-[2-(2-methoxyphenyl)piperazin-1-yl]-2-pentylsulfonylethanone;hydrochloride.

Molecular Properties

Compound Name1-[2-(2-methoxyphenyl)piperazin-1-yl]-2-pentylsulfonylethanone;hydrochloride
PubChem CID120734916
Molecular FormulaC18H29ClN2O4S
Molecular Weight404.96 g/mol
Exact Mass404.15
IUPAC Name1-[2-(2-methoxyphenyl)piperazin-1-yl]-2-pentylsulfonylethanone;hydrochloride
SMILESCCCCCS(=O)(=O)CC(=O)N1CCNCC1c1ccccc1OC.Cl
InChIInChI=1S/C18H28N2O4S.ClH/c1-3-4-7-12-25(22,23)14-18(21)20-11-10-19-13-16(20)15-8-5-6-9-17(15)24-2;/h5-6,8-9,16,19H,3-4,7,10-14H2,1-2H3;1H
InChIKeyUIJVEAVMOVESFR-UHFFFAOYSA-N
XLogP2.19
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.96
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-[2-(2-methoxyphenyl)piperazin-1-yl]-2-pentoxyethanone;hydrochloride
CID 120733856
1-[2-(2-methoxyphenyl)piperazin-1-yl]-4-methylsulfonylbutan-1-one;hydrochloride
CID 120734946
2-(diethylamino)-1-[2-(2-methoxyphenyl)piperazin-1-yl]ethanone
CID 120733069
2-pentylsulfonyl-1-(2-pyridin-3-ylpiperazin-1-yl)ethanone
CID 120731933
1-[2-(2-methoxyphenyl)piperazin-1-yl]-4-phenylbutane-1,4-dione;hydrochloride
CID 120735112
1-[2-(2-methoxyphenyl)piperazin-1-yl]-4-phenoxybutan-1-one
CID 120733673
1-[2-(2-methoxyphenyl)piperazin-1-yl]-4-phenylbutane-1,4-dione
CID 120735113
2-cyclopentyloxy-1-[2-(2-methoxyphenyl)piperazin-1-yl]ethanone;hydrochloride
CID 120735006
1-[2-(2-methoxyphenyl)piperazin-1-yl]-2-phenylmethoxyethanone;hydrochloride
CID 120735077
1-[2-[2-(2-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]pyridin-2-one
CID 120733310
N-[2-[2-(2-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-2-propan-2-yloxyethanesulfonamide;hydrochloride
CID 120734138
2-(2,6-dimethylphenoxy)-1-[2-(2-methoxyphenyl)piperazin-1-yl]ethanone;hydrochloride
CID 120735437

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2-methoxyphenyl)piperazin-1-yl]-2-pentylsulfonylethanone;hydrochloride?
The IUPAC name of 1-[2-(2-methoxyphenyl)piperazin-1-yl]-2-pentylsulfonylethanone;hydrochloride (CID 120734916) is 1-[2-(2-methoxyphenyl)piperazin-1-yl]-2-pentylsulfonylethanone;hydrochloride.
What is the SMILES notation for 1-[2-(2-methoxyphenyl)piperazin-1-yl]-2-pentylsulfonylethanone;hydrochloride?
The canonical SMILES for 1-[2-(2-methoxyphenyl)piperazin-1-yl]-2-pentylsulfonylethanone;hydrochloride is CCCCCS(=O)(=O)CC(=O)N1CCNCC1c1ccccc1OC.Cl.
What is the InChIKey of 1-[2-(2-methoxyphenyl)piperazin-1-yl]-2-pentylsulfonylethanone;hydrochloride?
The InChIKey is UIJVEAVMOVESFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N2O4S.ClH/c1-3-4-7-12-25(22,23)14-18(21)20-11-10-19-13-16(20)15-8-5-6-9-17(15)24-2;/h5-6,8-9,16,19H,3-4,7,10-14H2,1-2H3;1H.
What are the key properties of 1-[2-(2-methoxyphenyl)piperazin-1-yl]-2-pentylsulfonylethanone;hydrochloride?
1-[2-(2-methoxyphenyl)piperazin-1-yl]-2-pentylsulfonylethanone;hydrochloride has a molecular weight of 404.96 g/mol, XLogP of 2.19, 8 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]-2-pentylsulfonylethanone;hydrochloride is sourced from PubChem (CID 120734916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).