2-[[6-(4-ethylsulfonylphenoxy)-2-pyrazin-2-yl-1H-benzimidazol-5-yl]oxy]-3-fluorobenzonitrile

C26H18FN5O4S — CID 23145627

IUPAC2-[[6-(4-ethylsulfonylphenoxy)-2-pyrazin-2-yl-1H-benzimidazol-5-yl]oxy]-3-fluorobenzonitrile
SMILESCCS(=O)(=O)c1ccc(Oc2cc3[nH]c(-c4cnccn4)nc3cc2Oc2c(F)cccc2C#N)cc1
InChIInChI=1S/C26H18FN5O4S/c1-2-37(33,34)18-8-6-17(7-9-18)35-23-12-20-21(32-26(31-20)22-15-29-10-11-30-22)13-24(23)36-25-16(14-28)4-3-5-19(25)27/h3-13,15H,2H2,1H3,(H,31,32)
InChIKeyLXZLAERAAFXYKF-UHFFFAOYSA-N
MW515.53 g/mol
LogP5.41
Rot. Bonds7

About 2-[[6-(4-ethylsulfonylphenoxy)-2-pyrazin-2-yl-1H-benzimidazol-5-yl]oxy]-3-fluorobenzonitrile

2-[[6-(4-ethylsulfonylphenoxy)-2-pyrazin-2-yl-1H-benzimidazol-5-yl]oxy]-3-fluorobenzonitrile (PubChem CID 23145627) has the molecular formula C26H18FN5O4S and a molecular weight of 515.53 g/mol. Its IUPAC name is 2-[[6-(4-ethylsulfonylphenoxy)-2-pyrazin-2-yl-1H-benzimidazol-5-yl]oxy]-3-fluorobenzonitrile.

Molecular Properties

Compound Name2-[[6-(4-ethylsulfonylphenoxy)-2-pyrazin-2-yl-1H-benzimidazol-5-yl]oxy]-3-fluorobenzonitrile
PubChem CID23145627
Molecular FormulaC26H18FN5O4S
Molecular Weight515.53 g/mol
Exact Mass515.11
IUPAC Name2-[[6-(4-ethylsulfonylphenoxy)-2-pyrazin-2-yl-1H-benzimidazol-5-yl]oxy]-3-fluorobenzonitrile
SMILESCCS(=O)(=O)c1ccc(Oc2cc3[nH]c(-c4cnccn4)nc3cc2Oc2c(F)cccc2C#N)cc1
InChIInChI=1S/C26H18FN5O4S/c1-2-37(33,34)18-8-6-17(7-9-18)35-23-12-20-21(32-26(31-20)22-15-29-10-11-30-22)13-24(23)36-25-16(14-28)4-3-5-19(25)27/h3-13,15H,2H2,1H3,(H,31,32)
InChIKeyLXZLAERAAFXYKF-UHFFFAOYSA-N
XLogP5.41
TPSA130.85 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.53
LogP ≤ 55.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[[6-(4-ethylsulfonylphenoxy)-2-pyrazin-2-yl-1H-benzimidazol-5-yl]oxy]-3-fluorobenzonitrile?
The IUPAC name of 2-[[6-(4-ethylsulfonylphenoxy)-2-pyrazin-2-yl-1H-benzimidazol-5-yl]oxy]-3-fluorobenzonitrile (CID 23145627) is 2-[[6-(4-ethylsulfonylphenoxy)-2-pyrazin-2-yl-1H-benzimidazol-5-yl]oxy]-3-fluorobenzonitrile.
What is the SMILES notation for 2-[[6-(4-ethylsulfonylphenoxy)-2-pyrazin-2-yl-1H-benzimidazol-5-yl]oxy]-3-fluorobenzonitrile?
The canonical SMILES for 2-[[6-(4-ethylsulfonylphenoxy)-2-pyrazin-2-yl-1H-benzimidazol-5-yl]oxy]-3-fluorobenzonitrile is CCS(=O)(=O)c1ccc(Oc2cc3[nH]c(-c4cnccn4)nc3cc2Oc2c(F)cccc2C#N)cc1.
What is the InChIKey of 2-[[6-(4-ethylsulfonylphenoxy)-2-pyrazin-2-yl-1H-benzimidazol-5-yl]oxy]-3-fluorobenzonitrile?
The InChIKey is LXZLAERAAFXYKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H18FN5O4S/c1-2-37(33,34)18-8-6-17(7-9-18)35-23-12-20-21(32-26(31-20)22-15-29-10-11-30-22)13-24(23)36-25-16(14-28)4-3-5-19(25)27/h3-13,15H,2H2,1H3,(H,31,32).
What are the key properties of 2-[[6-(4-ethylsulfonylphenoxy)-2-pyrazin-2-yl-1H-benzimidazol-5-yl]oxy]-3-fluorobenzonitrile?
2-[[6-(4-ethylsulfonylphenoxy)-2-pyrazin-2-yl-1H-benzimidazol-5-yl]oxy]-3-fluorobenzonitrile has a molecular weight of 515.53 g/mol, XLogP of 5.41, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[6-(4-ethylsulfonylphenoxy)-2-pyrazin-2-yl-1H-benzimidazol-5-yl]oxy]-3-fluorobenzonitrile is sourced from PubChem (CID 23145627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).