2,2-difluoro-1-(4-pentylsulfonylpiperazin-1-yl)ethanone

C11H20F2N2O3S — CID 122142008

IUPAC2,2-difluoro-1-(4-pentylsulfonylpiperazin-1-yl)ethanone
SMILESCCCCCS(=O)(=O)N1CCN(C(=O)C(F)F)CC1
InChIInChI=1S/C11H20F2N2O3S/c1-2-3-4-9-19(17,18)15-7-5-14(6-8-15)11(16)10(12)13/h10H,2-9H2,1H3
InChIKeyXNDTUVQKXOHKRL-UHFFFAOYSA-N
MW298.35 g/mol
LogP0.92
Rot. Bonds6

About 2,2-difluoro-1-(4-pentylsulfonylpiperazin-1-yl)ethanone

2,2-difluoro-1-(4-pentylsulfonylpiperazin-1-yl)ethanone (PubChem CID 122142008) has the molecular formula C11H20F2N2O3S and a molecular weight of 298.35 g/mol. Its IUPAC name is 2,2-difluoro-1-(4-pentylsulfonylpiperazin-1-yl)ethanone.

Molecular Properties

Compound Name2,2-difluoro-1-(4-pentylsulfonylpiperazin-1-yl)ethanone
PubChem CID122142008
Molecular FormulaC11H20F2N2O3S
Molecular Weight298.35 g/mol
Exact Mass298.12
IUPAC Name2,2-difluoro-1-(4-pentylsulfonylpiperazin-1-yl)ethanone
SMILESCCCCCS(=O)(=O)N1CCN(C(=O)C(F)F)CC1
InChIInChI=1S/C11H20F2N2O3S/c1-2-3-4-9-19(17,18)15-7-5-14(6-8-15)11(16)10(12)13/h10H,2-9H2,1H3
InChIKeyXNDTUVQKXOHKRL-UHFFFAOYSA-N
XLogP0.92
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.35
LogP ≤ 50.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,2-difluoro-1-(4-pentylsulfonylpiperazin-1-yl)ethanone?
The IUPAC name of 2,2-difluoro-1-(4-pentylsulfonylpiperazin-1-yl)ethanone (CID 122142008) is 2,2-difluoro-1-(4-pentylsulfonylpiperazin-1-yl)ethanone.
What is the SMILES notation for 2,2-difluoro-1-(4-pentylsulfonylpiperazin-1-yl)ethanone?
The canonical SMILES for 2,2-difluoro-1-(4-pentylsulfonylpiperazin-1-yl)ethanone is CCCCCS(=O)(=O)N1CCN(C(=O)C(F)F)CC1.
What is the InChIKey of 2,2-difluoro-1-(4-pentylsulfonylpiperazin-1-yl)ethanone?
The InChIKey is XNDTUVQKXOHKRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20F2N2O3S/c1-2-3-4-9-19(17,18)15-7-5-14(6-8-15)11(16)10(12)13/h10H,2-9H2,1H3.
What are the key properties of 2,2-difluoro-1-(4-pentylsulfonylpiperazin-1-yl)ethanone?
2,2-difluoro-1-(4-pentylsulfonylpiperazin-1-yl)ethanone has a molecular weight of 298.35 g/mol, XLogP of 0.92, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-difluoro-1-(4-pentylsulfonylpiperazin-1-yl)ethanone is sourced from PubChem (CID 122142008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).