2-ethylsulfonyl-1-[5-(2,2,3,3,3-pentafluoropropoxy)pyrazin-2-yl]ethanone

C11H11F5N2O4S — CID 140928213

IUPAC2-ethylsulfonyl-1-[5-(2,2,3,3,3-pentafluoropropoxy)pyrazin-2-yl]ethanone
SMILESCCS(=O)(=O)CC(=O)c1cnc(OCC(F)(F)C(F)(F)F)cn1
InChIInChI=1S/C11H11F5N2O4S/c1-2-23(20,21)5-8(19)7-3-18-9(4-17-7)22-6-10(12,13)11(14,15)16/h3-4H,2,5-6H2,1H3
InChIKeyVBIUIRDIUUOMBJ-UHFFFAOYSA-N
MW362.28 g/mol
LogP1.67
Rot. Bonds7

About 2-ethylsulfonyl-1-[5-(2,2,3,3,3-pentafluoropropoxy)pyrazin-2-yl]ethanone

2-ethylsulfonyl-1-[5-(2,2,3,3,3-pentafluoropropoxy)pyrazin-2-yl]ethanone (PubChem CID 140928213) has the molecular formula C11H11F5N2O4S and a molecular weight of 362.28 g/mol. Its IUPAC name is 2-ethylsulfonyl-1-[5-(2,2,3,3,3-pentafluoropropoxy)pyrazin-2-yl]ethanone.

Molecular Properties

Compound Name2-ethylsulfonyl-1-[5-(2,2,3,3,3-pentafluoropropoxy)pyrazin-2-yl]ethanone
PubChem CID140928213
Molecular FormulaC11H11F5N2O4S
Molecular Weight362.28 g/mol
Exact Mass362.04
IUPAC Name2-ethylsulfonyl-1-[5-(2,2,3,3,3-pentafluoropropoxy)pyrazin-2-yl]ethanone
SMILESCCS(=O)(=O)CC(=O)c1cnc(OCC(F)(F)C(F)(F)F)cn1
InChIInChI=1S/C11H11F5N2O4S/c1-2-23(20,21)5-8(19)7-3-18-9(4-17-7)22-6-10(12,13)11(14,15)16/h3-4H,2,5-6H2,1H3
InChIKeyVBIUIRDIUUOMBJ-UHFFFAOYSA-N
XLogP1.67
TPSA86.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.28
LogP ≤ 51.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

5-ethoxypyrazine-2-carbonyl chloride
CID 45081638
2-ethylsulfonyl-3-[5-(2,2,3,3,3-pentafluoropropoxy)pyrazin-2-yl]-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine
CID 165394081
7-cyclopropyl-2-ethylsulfonyl-3-[5-(2,2,3,3,3-pentafluoropropoxy)pyrazin-2-yl]pyrazolo[1,5-a]pyrimidine
CID 165394036
N-(cyclopropylmethyl)-2-ethylsulfonyl-3-[5-(2,2,3,3,3-pentafluoropropoxy)pyrazin-2-yl]pyrazolo[1,5-a]pyrimidin-7-amine
CID 165394079
2-ethylsulfonyl-7-(4-fluorophenyl)-3-[5-(2,2,3,3,3-pentafluoropropoxy)pyrazin-2-yl]pyrazolo[1,5-a]pyrimidine
CID 165394090
5-ethylsulfonyl-3-(4-fluorophenyl)-6-[5-(2,2,3,3,3-pentafluoropropoxy)pyrazin-2-yl]-1H-pyridin-2-one
CID 140928203
2-ethylsulfonyl-3-[6-(2,2,3,3,3-pentafluoropropoxy)pyridazin-3-yl]pyrazolo[1,5-a]pyrimidine-7-carboxylic acid
CID 177236202
N-ethyl-6-(2,2,3,3,3-pentafluoropropoxy)pyrazin-2-amine
CID 80878301
N-propan-2-yl-5-propan-2-yloxy-N-(2,2,2-trifluoroethyl)pyrazine-2-carboxamide
CID 75476911
5-(2,2-difluoroethoxy)pyrazine-2-carbonyl chloride
CID 121268136
4-(2,2,3,3,3-pentafluoropropoxy)-2-propan-2-yl-1H-pyrimidin-6-one
CID 103241794
N-ethyl-6-(2,2,3,3,3-pentafluoropropoxy)pyrimidin-4-amine
CID 80877318

Frequently Asked Questions

What is the IUPAC name of 2-ethylsulfonyl-1-[5-(2,2,3,3,3-pentafluoropropoxy)pyrazin-2-yl]ethanone?
The IUPAC name of 2-ethylsulfonyl-1-[5-(2,2,3,3,3-pentafluoropropoxy)pyrazin-2-yl]ethanone (CID 140928213) is 2-ethylsulfonyl-1-[5-(2,2,3,3,3-pentafluoropropoxy)pyrazin-2-yl]ethanone.
What is the SMILES notation for 2-ethylsulfonyl-1-[5-(2,2,3,3,3-pentafluoropropoxy)pyrazin-2-yl]ethanone?
The canonical SMILES for 2-ethylsulfonyl-1-[5-(2,2,3,3,3-pentafluoropropoxy)pyrazin-2-yl]ethanone is CCS(=O)(=O)CC(=O)c1cnc(OCC(F)(F)C(F)(F)F)cn1.
What is the InChIKey of 2-ethylsulfonyl-1-[5-(2,2,3,3,3-pentafluoropropoxy)pyrazin-2-yl]ethanone?
The InChIKey is VBIUIRDIUUOMBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11F5N2O4S/c1-2-23(20,21)5-8(19)7-3-18-9(4-17-7)22-6-10(12,13)11(14,15)16/h3-4H,2,5-6H2,1H3.
What are the key properties of 2-ethylsulfonyl-1-[5-(2,2,3,3,3-pentafluoropropoxy)pyrazin-2-yl]ethanone?
2-ethylsulfonyl-1-[5-(2,2,3,3,3-pentafluoropropoxy)pyrazin-2-yl]ethanone has a molecular weight of 362.28 g/mol, XLogP of 1.67, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethylsulfonyl-1-[5-(2,2,3,3,3-pentafluoropropoxy)pyrazin-2-yl]ethanone is sourced from PubChem (CID 140928213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).