2-[3-(4-methylsulfonylphenoxy)-2-pyridin-2-ylbenzimidazol-5-yl]oxybenzonitrile

C26H18N4O4S — CID 141121777

IUPAC2-[3-(4-methylsulfonylphenoxy)-2-pyridin-2-ylbenzimidazol-5-yl]oxybenzonitrile
SMILESCS(=O)(=O)c1ccc(On2c(-c3ccccn3)nc3ccc(Oc4ccccc4C#N)cc32)cc1
InChIInChI=1S/C26H18N4O4S/c1-35(31,32)21-12-9-19(10-13-21)34-30-24-16-20(33-25-8-3-2-6-18(25)17-27)11-14-22(24)29-26(30)23-7-4-5-15-28-23/h2-16H,1H3
InChIKeyUHXBMGYIMGKGMQ-UHFFFAOYSA-N
MW482.52 g/mol
LogP5.01
Rot. Bonds6

About 2-[3-(4-methylsulfonylphenoxy)-2-pyridin-2-ylbenzimidazol-5-yl]oxybenzonitrile

2-[3-(4-methylsulfonylphenoxy)-2-pyridin-2-ylbenzimidazol-5-yl]oxybenzonitrile (PubChem CID 141121777) has the molecular formula C26H18N4O4S and a molecular weight of 482.52 g/mol. Its IUPAC name is 2-[3-(4-methylsulfonylphenoxy)-2-pyridin-2-ylbenzimidazol-5-yl]oxybenzonitrile.

Molecular Properties

Compound Name2-[3-(4-methylsulfonylphenoxy)-2-pyridin-2-ylbenzimidazol-5-yl]oxybenzonitrile
PubChem CID141121777
Molecular FormulaC26H18N4O4S
Molecular Weight482.52 g/mol
Exact Mass482.10
IUPAC Name2-[3-(4-methylsulfonylphenoxy)-2-pyridin-2-ylbenzimidazol-5-yl]oxybenzonitrile
SMILESCS(=O)(=O)c1ccc(On2c(-c3ccccn3)nc3ccc(Oc4ccccc4C#N)cc32)cc1
InChIInChI=1S/C26H18N4O4S/c1-35(31,32)21-12-9-19(10-13-21)34-30-24-16-20(33-25-8-3-2-6-18(25)17-27)11-14-22(24)29-26(30)23-7-4-5-15-28-23/h2-16H,1H3
InChIKeyUHXBMGYIMGKGMQ-UHFFFAOYSA-N
XLogP5.01
TPSA107.10 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.52
LogP ≤ 55.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(4-methylsulfonylphenoxy)-2-pyridin-2-ylbenzimidazol-5-yl]oxybenzonitrile?
The IUPAC name of 2-[3-(4-methylsulfonylphenoxy)-2-pyridin-2-ylbenzimidazol-5-yl]oxybenzonitrile (CID 141121777) is 2-[3-(4-methylsulfonylphenoxy)-2-pyridin-2-ylbenzimidazol-5-yl]oxybenzonitrile.
What is the SMILES notation for 2-[3-(4-methylsulfonylphenoxy)-2-pyridin-2-ylbenzimidazol-5-yl]oxybenzonitrile?
The canonical SMILES for 2-[3-(4-methylsulfonylphenoxy)-2-pyridin-2-ylbenzimidazol-5-yl]oxybenzonitrile is CS(=O)(=O)c1ccc(On2c(-c3ccccn3)nc3ccc(Oc4ccccc4C#N)cc32)cc1.
What is the InChIKey of 2-[3-(4-methylsulfonylphenoxy)-2-pyridin-2-ylbenzimidazol-5-yl]oxybenzonitrile?
The InChIKey is UHXBMGYIMGKGMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H18N4O4S/c1-35(31,32)21-12-9-19(10-13-21)34-30-24-16-20(33-25-8-3-2-6-18(25)17-27)11-14-22(24)29-26(30)23-7-4-5-15-28-23/h2-16H,1H3.
What are the key properties of 2-[3-(4-methylsulfonylphenoxy)-2-pyridin-2-ylbenzimidazol-5-yl]oxybenzonitrile?
2-[3-(4-methylsulfonylphenoxy)-2-pyridin-2-ylbenzimidazol-5-yl]oxybenzonitrile has a molecular weight of 482.52 g/mol, XLogP of 5.01, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(4-methylsulfonylphenoxy)-2-pyridin-2-ylbenzimidazol-5-yl]oxybenzonitrile is sourced from PubChem (CID 141121777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).