1-[4-(oxolan-3-ylmethyl)piperazin-1-yl]-2-pentylsulfonylethanone

C16H30N2O4S — CID 102559116

IUPAC1-[4-(oxolan-3-ylmethyl)piperazin-1-yl]-2-pentylsulfonylethanone
SMILESCCCCCS(=O)(=O)CC(=O)N1CCN(CC2CCOC2)CC1
InChIInChI=1S/C16H30N2O4S/c1-2-3-4-11-23(20,21)14-16(19)18-8-6-17(7-9-18)12-15-5-10-22-13-15/h15H,2-14H2,1H3
InChIKeyUBAHDPPYGOTQML-UHFFFAOYSA-N
MW346.49 g/mol
LogP0.77
Rot. Bonds8

About 1-[4-(oxolan-3-ylmethyl)piperazin-1-yl]-2-pentylsulfonylethanone

1-[4-(oxolan-3-ylmethyl)piperazin-1-yl]-2-pentylsulfonylethanone (PubChem CID 102559116) has the molecular formula C16H30N2O4S and a molecular weight of 346.49 g/mol. Its IUPAC name is 1-[4-(oxolan-3-ylmethyl)piperazin-1-yl]-2-pentylsulfonylethanone.

Molecular Properties

Compound Name1-[4-(oxolan-3-ylmethyl)piperazin-1-yl]-2-pentylsulfonylethanone
PubChem CID102559116
Molecular FormulaC16H30N2O4S
Molecular Weight346.49 g/mol
Exact Mass346.19
IUPAC Name1-[4-(oxolan-3-ylmethyl)piperazin-1-yl]-2-pentylsulfonylethanone
SMILESCCCCCS(=O)(=O)CC(=O)N1CCN(CC2CCOC2)CC1
InChIInChI=1S/C16H30N2O4S/c1-2-3-4-11-23(20,21)14-16(19)18-8-6-17(7-9-18)12-15-5-10-22-13-15/h15H,2-14H2,1H3
InChIKeyUBAHDPPYGOTQML-UHFFFAOYSA-N
XLogP0.77
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.49
LogP ≤ 50.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-[4-(ethylaminomethyl)piperidin-1-yl]-2-pentylsulfonylethanone;hydrochloride
CID 119645088
3-amino-1-[4-(oxolan-3-ylmethyl)piperazin-1-yl]butan-1-one;dihydrochloride
CID 119897543
4-(oxolan-3-ylmethyl)piperazine-1-carbodithioic acid
CID 155294676
ethyl 2-[4-(oxolan-3-ylmethyl)piperazin-1-yl]acetate
CID 78881557
(2R)-2-amino-1-[4-(oxolan-3-ylmethyl)piperazin-1-yl]propan-1-one;dihydrochloride
CID 119897523
1-[4-(oxolan-3-ylmethyl)piperazin-1-yl]-2-thiomorpholin-3-ylethanone
CID 119942490
morpholin-3-yl-[4-(oxolan-3-ylmethyl)piperazin-1-yl]methanone
CID 119897502
2-methyl-3-(methylamino)-1-[4-(oxolan-3-ylmethyl)piperazin-1-yl]propan-1-one;dihydrochloride
CID 119897533
2-(4-nitrophenyl)-1-[4-[[(3R)-oxolan-3-yl]methyl]piperazin-1-yl]ethanone
CID 96529063
1-(oxolan-3-ylmethyl)pyrrolidine
CID 66580688
2-[methyl-[1-[[(3R)-oxolan-3-yl]methyl]piperidin-4-yl]amino]-1-(4-methylpiperidin-1-yl)ethanone
CID 95901062
(3S)-3-(3-methoxyphenyl)-1-[4-[[(3R)-oxolan-3-yl]methyl]piperazin-1-yl]butan-1-one
CID 97018484

Frequently Asked Questions

What is the IUPAC name of 1-[4-(oxolan-3-ylmethyl)piperazin-1-yl]-2-pentylsulfonylethanone?
The IUPAC name of 1-[4-(oxolan-3-ylmethyl)piperazin-1-yl]-2-pentylsulfonylethanone (CID 102559116) is 1-[4-(oxolan-3-ylmethyl)piperazin-1-yl]-2-pentylsulfonylethanone.
What is the SMILES notation for 1-[4-(oxolan-3-ylmethyl)piperazin-1-yl]-2-pentylsulfonylethanone?
The canonical SMILES for 1-[4-(oxolan-3-ylmethyl)piperazin-1-yl]-2-pentylsulfonylethanone is CCCCCS(=O)(=O)CC(=O)N1CCN(CC2CCOC2)CC1.
What is the InChIKey of 1-[4-(oxolan-3-ylmethyl)piperazin-1-yl]-2-pentylsulfonylethanone?
The InChIKey is UBAHDPPYGOTQML-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H30N2O4S/c1-2-3-4-11-23(20,21)14-16(19)18-8-6-17(7-9-18)12-15-5-10-22-13-15/h15H,2-14H2,1H3.
What are the key properties of 1-[4-(oxolan-3-ylmethyl)piperazin-1-yl]-2-pentylsulfonylethanone?
1-[4-(oxolan-3-ylmethyl)piperazin-1-yl]-2-pentylsulfonylethanone has a molecular weight of 346.49 g/mol, XLogP of 0.77, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(oxolan-3-ylmethyl)piperazin-1-yl]-2-pentylsulfonylethanone is sourced from PubChem (CID 102559116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).