2-pentylsulfonyl-1-(2-pyridin-3-ylpiperazin-1-yl)ethanone

C16H25N3O3S — CID 120731933

IUPAC2-pentylsulfonyl-1-(2-pyridin-3-ylpiperazin-1-yl)ethanone
SMILESCCCCCS(=O)(=O)CC(=O)N1CCNCC1c1cccnc1
InChIInChI=1S/C16H25N3O3S/c1-2-3-4-10-23(21,22)13-16(20)19-9-8-18-12-15(19)14-6-5-7-17-11-14/h5-7,11,15,18H,2-4,8-10,12-13H2,1H3
InChIKeyJXAXHONNKUMVDX-UHFFFAOYSA-N
MW339.46 g/mol
LogP1.16
Rot. Bonds7

About 2-pentylsulfonyl-1-(2-pyridin-3-ylpiperazin-1-yl)ethanone

2-pentylsulfonyl-1-(2-pyridin-3-ylpiperazin-1-yl)ethanone (PubChem CID 120731933) has the molecular formula C16H25N3O3S and a molecular weight of 339.46 g/mol. Its IUPAC name is 2-pentylsulfonyl-1-(2-pyridin-3-ylpiperazin-1-yl)ethanone.

Molecular Properties

Compound Name2-pentylsulfonyl-1-(2-pyridin-3-ylpiperazin-1-yl)ethanone
PubChem CID120731933
Molecular FormulaC16H25N3O3S
Molecular Weight339.46 g/mol
Exact Mass339.16
IUPAC Name2-pentylsulfonyl-1-(2-pyridin-3-ylpiperazin-1-yl)ethanone
SMILESCCCCCS(=O)(=O)CC(=O)N1CCNCC1c1cccnc1
InChIInChI=1S/C16H25N3O3S/c1-2-3-4-10-23(21,22)13-16(20)19-9-8-18-12-15(19)14-6-5-7-17-11-14/h5-7,11,15,18H,2-4,8-10,12-13H2,1H3
InChIKeyJXAXHONNKUMVDX-UHFFFAOYSA-N
XLogP1.16
TPSA79.37 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.46
LogP ≤ 51.16
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

N,N-diethyl-2-oxo-2-(2-pyridin-3-ylpiperazin-1-yl)ethanesulfonamide;hydrochloride
CID 120731433
2-propan-2-ylsulfonyl-1-(2-pyridin-3-ylpiperazin-1-yl)ethanone;hydrochloride
CID 120730025
2-(4-butylphenyl)-1-(2-pyridin-3-ylpiperazin-1-yl)ethanone;hydrochloride
CID 120730121
3-methyl-1-(2-pyridin-3-ylpiperazin-1-yl)butan-1-one;hydrochloride
CID 120731237
1-butylsulfonyl-2-pyridin-3-ylpiperazine
CID 120763713
1-(2-pyridin-3-ylpiperazin-1-yl)-4-pyrrolidin-1-ylsulfonylbutan-1-one;hydrochloride
CID 120730031
3-(4-methylphenyl)sulfonyl-1-(2-pyridin-3-ylpiperazin-1-yl)propan-1-one
CID 120731732
1-[2-(2-methoxyphenyl)piperazin-1-yl]-2-pentylsulfonylethanone;hydrochloride
CID 120734916
4-methyl-1-(2-pyridin-3-ylpiperazin-1-yl)pentan-1-one
CID 120729213
1-[2-(3-chlorophenyl)piperazin-1-yl]-2-propylsulfonylethanone
CID 120801882
2-ethyl-1-(2-pyridin-3-ylpiperazin-1-yl)butan-1-one
CID 120731770
4-oxo-N,N-dipropyl-4-(2-pyridin-3-ylpiperazin-1-yl)butanamide;hydrochloride
CID 120730453

Frequently Asked Questions

What is the IUPAC name of 2-pentylsulfonyl-1-(2-pyridin-3-ylpiperazin-1-yl)ethanone?
The IUPAC name of 2-pentylsulfonyl-1-(2-pyridin-3-ylpiperazin-1-yl)ethanone (CID 120731933) is 2-pentylsulfonyl-1-(2-pyridin-3-ylpiperazin-1-yl)ethanone.
What is the SMILES notation for 2-pentylsulfonyl-1-(2-pyridin-3-ylpiperazin-1-yl)ethanone?
The canonical SMILES for 2-pentylsulfonyl-1-(2-pyridin-3-ylpiperazin-1-yl)ethanone is CCCCCS(=O)(=O)CC(=O)N1CCNCC1c1cccnc1.
What is the InChIKey of 2-pentylsulfonyl-1-(2-pyridin-3-ylpiperazin-1-yl)ethanone?
The InChIKey is JXAXHONNKUMVDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N3O3S/c1-2-3-4-10-23(21,22)13-16(20)19-9-8-18-12-15(19)14-6-5-7-17-11-14/h5-7,11,15,18H,2-4,8-10,12-13H2,1H3.
What are the key properties of 2-pentylsulfonyl-1-(2-pyridin-3-ylpiperazin-1-yl)ethanone?
2-pentylsulfonyl-1-(2-pyridin-3-ylpiperazin-1-yl)ethanone has a molecular weight of 339.46 g/mol, XLogP of 1.16, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-pentylsulfonyl-1-(2-pyridin-3-ylpiperazin-1-yl)ethanone is sourced from PubChem (CID 120731933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).