N-[[6-(4-ethylsulfonylphenoxy)-2-pyridin-2-yl-3H-benzimidazol-5-yl]methyl]acetamide

C23H22N4O4S — CID 46226671

IUPACN-[[6-(4-ethylsulfonylphenoxy)-2-pyridin-2-yl-3H-benzimidazol-5-yl]methyl]acetamide
SMILESCCS(=O)(=O)c1ccc(Oc2cc3nc(-c4ccccn4)[nH]c3cc2CNC(C)=O)cc1
InChIInChI=1S/C23H22N4O4S/c1-3-32(29,30)18-9-7-17(8-10-18)31-22-13-21-20(12-16(22)14-25-15(2)28)26-23(27-21)19-6-4-5-11-24-19/h4-13H,3,14H2,1-2H3,(H,25,28)(H,26,27)
InChIKeyUNMQYYDCURQBFP-UHFFFAOYSA-N
MW450.52 g/mol
LogP3.85
Rot. Bonds7

About N-[[6-(4-ethylsulfonylphenoxy)-2-pyridin-2-yl-3H-benzimidazol-5-yl]methyl]acetamide

N-[[6-(4-ethylsulfonylphenoxy)-2-pyridin-2-yl-3H-benzimidazol-5-yl]methyl]acetamide (PubChem CID 46226671) has the molecular formula C23H22N4O4S and a molecular weight of 450.52 g/mol. Its IUPAC name is N-[[6-(4-ethylsulfonylphenoxy)-2-pyridin-2-yl-3H-benzimidazol-5-yl]methyl]acetamide.

Molecular Properties

Compound NameN-[[6-(4-ethylsulfonylphenoxy)-2-pyridin-2-yl-3H-benzimidazol-5-yl]methyl]acetamide
PubChem CID46226671
Molecular FormulaC23H22N4O4S
Molecular Weight450.52 g/mol
Exact Mass450.14
IUPAC NameN-[[6-(4-ethylsulfonylphenoxy)-2-pyridin-2-yl-3H-benzimidazol-5-yl]methyl]acetamide
SMILESCCS(=O)(=O)c1ccc(Oc2cc3nc(-c4ccccn4)[nH]c3cc2CNC(C)=O)cc1
InChIInChI=1S/C23H22N4O4S/c1-3-32(29,30)18-9-7-17(8-10-18)31-22-13-21-20(12-16(22)14-25-15(2)28)26-23(27-21)19-6-4-5-11-24-19/h4-13H,3,14H2,1-2H3,(H,25,28)(H,26,27)
InChIKeyUNMQYYDCURQBFP-UHFFFAOYSA-N
XLogP3.85
TPSA114.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.52
LogP ≤ 53.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[[6-(4-ethylsulfonylphenoxy)-2-pyridin-2-yl-3H-benzimidazol-5-yl]methyl]acetamide?
The IUPAC name of N-[[6-(4-ethylsulfonylphenoxy)-2-pyridin-2-yl-3H-benzimidazol-5-yl]methyl]acetamide (CID 46226671) is N-[[6-(4-ethylsulfonylphenoxy)-2-pyridin-2-yl-3H-benzimidazol-5-yl]methyl]acetamide.
What is the SMILES notation for N-[[6-(4-ethylsulfonylphenoxy)-2-pyridin-2-yl-3H-benzimidazol-5-yl]methyl]acetamide?
The canonical SMILES for N-[[6-(4-ethylsulfonylphenoxy)-2-pyridin-2-yl-3H-benzimidazol-5-yl]methyl]acetamide is CCS(=O)(=O)c1ccc(Oc2cc3nc(-c4ccccn4)[nH]c3cc2CNC(C)=O)cc1.
What is the InChIKey of N-[[6-(4-ethylsulfonylphenoxy)-2-pyridin-2-yl-3H-benzimidazol-5-yl]methyl]acetamide?
The InChIKey is UNMQYYDCURQBFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N4O4S/c1-3-32(29,30)18-9-7-17(8-10-18)31-22-13-21-20(12-16(22)14-25-15(2)28)26-23(27-21)19-6-4-5-11-24-19/h4-13H,3,14H2,1-2H3,(H,25,28)(H,26,27).
What are the key properties of N-[[6-(4-ethylsulfonylphenoxy)-2-pyridin-2-yl-3H-benzimidazol-5-yl]methyl]acetamide?
N-[[6-(4-ethylsulfonylphenoxy)-2-pyridin-2-yl-3H-benzimidazol-5-yl]methyl]acetamide has a molecular weight of 450.52 g/mol, XLogP of 3.85, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[6-(4-ethylsulfonylphenoxy)-2-pyridin-2-yl-3H-benzimidazol-5-yl]methyl]acetamide is sourced from PubChem (CID 46226671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).