2-(3-ethylsulfonyl-5-phenylmethoxy-2-pyridinyl)-5-(2,2,3,3,3-pentafluoropropoxy)pyrazine

C21H18F5N3O4S — CID 140928215

IUPAC2-(3-ethylsulfonyl-5-phenylmethoxy-2-pyridinyl)-5-(2,2,3,3,3-pentafluoropropoxy)pyrazine
SMILESCCS(=O)(=O)c1cc(OCc2ccccc2)cnc1-c1cnc(OCC(F)(F)C(F)(F)F)cn1
InChIInChI=1S/C21H18F5N3O4S/c1-2-34(30,31)17-8-15(32-12-14-6-4-3-5-7-14)9-29-19(17)16-10-28-18(11-27-16)33-13-20(22,23)21(24,25)26/h3-11H,2,12-13H2,1H3
InChIKeyHHSXTSRDOUMMFU-UHFFFAOYSA-N
MW503.45 g/mol
LogP4.49
Rot. Bonds9

About 2-(3-ethylsulfonyl-5-phenylmethoxy-2-pyridinyl)-5-(2,2,3,3,3-pentafluoropropoxy)pyrazine

2-(3-ethylsulfonyl-5-phenylmethoxy-2-pyridinyl)-5-(2,2,3,3,3-pentafluoropropoxy)pyrazine (PubChem CID 140928215) has the molecular formula C21H18F5N3O4S and a molecular weight of 503.45 g/mol. Its IUPAC name is 2-(3-ethylsulfonyl-5-phenylmethoxy-2-pyridinyl)-5-(2,2,3,3,3-pentafluoropropoxy)pyrazine.

Molecular Properties

Compound Name2-(3-ethylsulfonyl-5-phenylmethoxy-2-pyridinyl)-5-(2,2,3,3,3-pentafluoropropoxy)pyrazine
PubChem CID140928215
Molecular FormulaC21H18F5N3O4S
Molecular Weight503.45 g/mol
Exact Mass503.09
IUPAC Name2-(3-ethylsulfonyl-5-phenylmethoxy-2-pyridinyl)-5-(2,2,3,3,3-pentafluoropropoxy)pyrazine
SMILESCCS(=O)(=O)c1cc(OCc2ccccc2)cnc1-c1cnc(OCC(F)(F)C(F)(F)F)cn1
InChIInChI=1S/C21H18F5N3O4S/c1-2-34(30,31)17-8-15(32-12-14-6-4-3-5-7-14)9-29-19(17)16-10-28-18(11-27-16)33-13-20(22,23)21(24,25)26/h3-11H,2,12-13H2,1H3
InChIKeyHHSXTSRDOUMMFU-UHFFFAOYSA-N
XLogP4.49
TPSA91.27 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.45
LogP ≤ 54.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(3-ethylsulfonyl-5-phenylmethoxy-2-pyridinyl)-5-(2,2,3,3,3-pentafluoropropoxy)pyrazine?
The IUPAC name of 2-(3-ethylsulfonyl-5-phenylmethoxy-2-pyridinyl)-5-(2,2,3,3,3-pentafluoropropoxy)pyrazine (CID 140928215) is 2-(3-ethylsulfonyl-5-phenylmethoxy-2-pyridinyl)-5-(2,2,3,3,3-pentafluoropropoxy)pyrazine.
What is the SMILES notation for 2-(3-ethylsulfonyl-5-phenylmethoxy-2-pyridinyl)-5-(2,2,3,3,3-pentafluoropropoxy)pyrazine?
The canonical SMILES for 2-(3-ethylsulfonyl-5-phenylmethoxy-2-pyridinyl)-5-(2,2,3,3,3-pentafluoropropoxy)pyrazine is CCS(=O)(=O)c1cc(OCc2ccccc2)cnc1-c1cnc(OCC(F)(F)C(F)(F)F)cn1.
What is the InChIKey of 2-(3-ethylsulfonyl-5-phenylmethoxy-2-pyridinyl)-5-(2,2,3,3,3-pentafluoropropoxy)pyrazine?
The InChIKey is HHSXTSRDOUMMFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18F5N3O4S/c1-2-34(30,31)17-8-15(32-12-14-6-4-3-5-7-14)9-29-19(17)16-10-28-18(11-27-16)33-13-20(22,23)21(24,25)26/h3-11H,2,12-13H2,1H3.
What are the key properties of 2-(3-ethylsulfonyl-5-phenylmethoxy-2-pyridinyl)-5-(2,2,3,3,3-pentafluoropropoxy)pyrazine?
2-(3-ethylsulfonyl-5-phenylmethoxy-2-pyridinyl)-5-(2,2,3,3,3-pentafluoropropoxy)pyrazine has a molecular weight of 503.45 g/mol, XLogP of 4.49, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-ethylsulfonyl-5-phenylmethoxy-2-pyridinyl)-5-(2,2,3,3,3-pentafluoropropoxy)pyrazine is sourced from PubChem (CID 140928215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).