[6-(4-ethylsulfonylphenoxy)-2-pyridin-2-yl-3H-benzimidazol-5-yl]-(4-fluorophenyl)methanone

C27H20FN3O4S — CID 59729100

IUPAC[6-(4-ethylsulfonylphenoxy)-2-pyridin-2-yl-3H-benzimidazol-5-yl]-(4-fluorophenyl)methanone
SMILESCCS(=O)(=O)c1ccc(Oc2cc3nc(-c4ccccn4)[nH]c3cc2C(=O)c2ccc(F)cc2)cc1
InChIInChI=1S/C27H20FN3O4S/c1-2-36(33,34)20-12-10-19(11-13-20)35-25-16-24-23(30-27(31-24)22-5-3-4-14-29-22)15-21(25)26(32)17-6-8-18(28)9-7-17/h3-16H,2H2,1H3,(H,30,31)
InChIKeyJHRSYDLQTREWJV-UHFFFAOYSA-N
MW501.54 g/mol
LogP5.58
Rot. Bonds7

About [6-(4-ethylsulfonylphenoxy)-2-pyridin-2-yl-3H-benzimidazol-5-yl]-(4-fluorophenyl)methanone

[6-(4-ethylsulfonylphenoxy)-2-pyridin-2-yl-3H-benzimidazol-5-yl]-(4-fluorophenyl)methanone (PubChem CID 59729100) has the molecular formula C27H20FN3O4S and a molecular weight of 501.54 g/mol. Its IUPAC name is [6-(4-ethylsulfonylphenoxy)-2-pyridin-2-yl-3H-benzimidazol-5-yl]-(4-fluorophenyl)methanone.

Molecular Properties

Compound Name[6-(4-ethylsulfonylphenoxy)-2-pyridin-2-yl-3H-benzimidazol-5-yl]-(4-fluorophenyl)methanone
PubChem CID59729100
Molecular FormulaC27H20FN3O4S
Molecular Weight501.54 g/mol
Exact Mass501.12
IUPAC Name[6-(4-ethylsulfonylphenoxy)-2-pyridin-2-yl-3H-benzimidazol-5-yl]-(4-fluorophenyl)methanone
SMILESCCS(=O)(=O)c1ccc(Oc2cc3nc(-c4ccccn4)[nH]c3cc2C(=O)c2ccc(F)cc2)cc1
InChIInChI=1S/C27H20FN3O4S/c1-2-36(33,34)20-12-10-19(11-13-20)35-25-16-24-23(30-27(31-24)22-5-3-4-14-29-22)15-21(25)26(32)17-6-8-18(28)9-7-17/h3-16H,2H2,1H3,(H,30,31)
InChIKeyJHRSYDLQTREWJV-UHFFFAOYSA-N
XLogP5.58
TPSA102.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.54
LogP ≤ 55.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [6-(4-ethylsulfonylphenoxy)-2-pyridin-2-yl-3H-benzimidazol-5-yl]-(4-fluorophenyl)methanone?
The IUPAC name of [6-(4-ethylsulfonylphenoxy)-2-pyridin-2-yl-3H-benzimidazol-5-yl]-(4-fluorophenyl)methanone (CID 59729100) is [6-(4-ethylsulfonylphenoxy)-2-pyridin-2-yl-3H-benzimidazol-5-yl]-(4-fluorophenyl)methanone.
What is the SMILES notation for [6-(4-ethylsulfonylphenoxy)-2-pyridin-2-yl-3H-benzimidazol-5-yl]-(4-fluorophenyl)methanone?
The canonical SMILES for [6-(4-ethylsulfonylphenoxy)-2-pyridin-2-yl-3H-benzimidazol-5-yl]-(4-fluorophenyl)methanone is CCS(=O)(=O)c1ccc(Oc2cc3nc(-c4ccccn4)[nH]c3cc2C(=O)c2ccc(F)cc2)cc1.
What is the InChIKey of [6-(4-ethylsulfonylphenoxy)-2-pyridin-2-yl-3H-benzimidazol-5-yl]-(4-fluorophenyl)methanone?
The InChIKey is JHRSYDLQTREWJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H20FN3O4S/c1-2-36(33,34)20-12-10-19(11-13-20)35-25-16-24-23(30-27(31-24)22-5-3-4-14-29-22)15-21(25)26(32)17-6-8-18(28)9-7-17/h3-16H,2H2,1H3,(H,30,31).
What are the key properties of [6-(4-ethylsulfonylphenoxy)-2-pyridin-2-yl-3H-benzimidazol-5-yl]-(4-fluorophenyl)methanone?
[6-(4-ethylsulfonylphenoxy)-2-pyridin-2-yl-3H-benzimidazol-5-yl]-(4-fluorophenyl)methanone has a molecular weight of 501.54 g/mol, XLogP of 5.58, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [6-(4-ethylsulfonylphenoxy)-2-pyridin-2-yl-3H-benzimidazol-5-yl]-(4-fluorophenyl)methanone is sourced from PubChem (CID 59729100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).