1-[[6-(4-ethylsulfonylphenoxy)-2-pyridin-2-yl-3H-benzimidazol-5-yl]methyl]pyrrolidin-2-one

C25H24N4O4S — CID 46226685

IUPAC1-[[6-(4-ethylsulfonylphenoxy)-2-pyridin-2-yl-3H-benzimidazol-5-yl]methyl]pyrrolidin-2-one
SMILESCCS(=O)(=O)c1ccc(Oc2cc3nc(-c4ccccn4)[nH]c3cc2CN2CCCC2=O)cc1
InChIInChI=1S/C25H24N4O4S/c1-2-34(31,32)19-10-8-18(9-11-19)33-23-15-22-21(14-17(23)16-29-13-5-7-24(29)30)27-25(28-22)20-6-3-4-12-26-20/h3-4,6,8-12,14-15H,2,5,7,13,16H2,1H3,(H,27,28)
InChIKeyAOPNJTOVUCKWEL-UHFFFAOYSA-N
MW476.56 g/mol
LogP4.33
Rot. Bonds7

About 1-[[6-(4-ethylsulfonylphenoxy)-2-pyridin-2-yl-3H-benzimidazol-5-yl]methyl]pyrrolidin-2-one

1-[[6-(4-ethylsulfonylphenoxy)-2-pyridin-2-yl-3H-benzimidazol-5-yl]methyl]pyrrolidin-2-one (PubChem CID 46226685) has the molecular formula C25H24N4O4S and a molecular weight of 476.56 g/mol. Its IUPAC name is 1-[[6-(4-ethylsulfonylphenoxy)-2-pyridin-2-yl-3H-benzimidazol-5-yl]methyl]pyrrolidin-2-one.

Molecular Properties

Compound Name1-[[6-(4-ethylsulfonylphenoxy)-2-pyridin-2-yl-3H-benzimidazol-5-yl]methyl]pyrrolidin-2-one
PubChem CID46226685
Molecular FormulaC25H24N4O4S
Molecular Weight476.56 g/mol
Exact Mass476.15
IUPAC Name1-[[6-(4-ethylsulfonylphenoxy)-2-pyridin-2-yl-3H-benzimidazol-5-yl]methyl]pyrrolidin-2-one
SMILESCCS(=O)(=O)c1ccc(Oc2cc3nc(-c4ccccn4)[nH]c3cc2CN2CCCC2=O)cc1
InChIInChI=1S/C25H24N4O4S/c1-2-34(31,32)19-10-8-18(9-11-19)33-23-15-22-21(14-17(23)16-29-13-5-7-24(29)30)27-25(28-22)20-6-3-4-12-26-20/h3-4,6,8-12,14-15H,2,5,7,13,16H2,1H3,(H,27,28)
InChIKeyAOPNJTOVUCKWEL-UHFFFAOYSA-N
XLogP4.33
TPSA105.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.56
LogP ≤ 54.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[[6-(4-ethylsulfonylphenoxy)-2-pyridin-2-yl-3H-benzimidazol-5-yl]methyl]pyrrolidin-2-one?
The IUPAC name of 1-[[6-(4-ethylsulfonylphenoxy)-2-pyridin-2-yl-3H-benzimidazol-5-yl]methyl]pyrrolidin-2-one (CID 46226685) is 1-[[6-(4-ethylsulfonylphenoxy)-2-pyridin-2-yl-3H-benzimidazol-5-yl]methyl]pyrrolidin-2-one.
What is the SMILES notation for 1-[[6-(4-ethylsulfonylphenoxy)-2-pyridin-2-yl-3H-benzimidazol-5-yl]methyl]pyrrolidin-2-one?
The canonical SMILES for 1-[[6-(4-ethylsulfonylphenoxy)-2-pyridin-2-yl-3H-benzimidazol-5-yl]methyl]pyrrolidin-2-one is CCS(=O)(=O)c1ccc(Oc2cc3nc(-c4ccccn4)[nH]c3cc2CN2CCCC2=O)cc1.
What is the InChIKey of 1-[[6-(4-ethylsulfonylphenoxy)-2-pyridin-2-yl-3H-benzimidazol-5-yl]methyl]pyrrolidin-2-one?
The InChIKey is AOPNJTOVUCKWEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N4O4S/c1-2-34(31,32)19-10-8-18(9-11-19)33-23-15-22-21(14-17(23)16-29-13-5-7-24(29)30)27-25(28-22)20-6-3-4-12-26-20/h3-4,6,8-12,14-15H,2,5,7,13,16H2,1H3,(H,27,28).
What are the key properties of 1-[[6-(4-ethylsulfonylphenoxy)-2-pyridin-2-yl-3H-benzimidazol-5-yl]methyl]pyrrolidin-2-one?
1-[[6-(4-ethylsulfonylphenoxy)-2-pyridin-2-yl-3H-benzimidazol-5-yl]methyl]pyrrolidin-2-one has a molecular weight of 476.56 g/mol, XLogP of 4.33, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[6-(4-ethylsulfonylphenoxy)-2-pyridin-2-yl-3H-benzimidazol-5-yl]methyl]pyrrolidin-2-one is sourced from PubChem (CID 46226685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).