1-[[6-(4-ethylsulfonylphenoxy)-2-pyridin-2-yl-3H-benzimidazol-5-yl]methyl]pyrrolidine-2,5-dione

C25H22N4O5S — CID 11562233

IUPAC1-[[6-(4-ethylsulfonylphenoxy)-2-pyridin-2-yl-3H-benzimidazol-5-yl]methyl]pyrrolidine-2,5-dione
SMILESCCS(=O)(=O)c1ccc(Oc2cc3nc(-c4ccccn4)[nH]c3cc2CN2C(=O)CCC2=O)cc1
InChIInChI=1S/C25H22N4O5S/c1-2-35(32,33)18-8-6-17(7-9-18)34-22-14-21-20(27-25(28-21)19-5-3-4-12-26-19)13-16(22)15-29-23(30)10-11-24(29)31/h3-9,12-14H,2,10-11,15H2,1H3,(H,27,28)
InChIKeyKFQGCVGSHWAFGW-UHFFFAOYSA-N
MW490.54 g/mol
LogP3.86
Rot. Bonds7

About 1-[[6-(4-ethylsulfonylphenoxy)-2-pyridin-2-yl-3H-benzimidazol-5-yl]methyl]pyrrolidine-2,5-dione

1-[[6-(4-ethylsulfonylphenoxy)-2-pyridin-2-yl-3H-benzimidazol-5-yl]methyl]pyrrolidine-2,5-dione (PubChem CID 11562233) has the molecular formula C25H22N4O5S and a molecular weight of 490.54 g/mol. Its IUPAC name is 1-[[6-(4-ethylsulfonylphenoxy)-2-pyridin-2-yl-3H-benzimidazol-5-yl]methyl]pyrrolidine-2,5-dione.

Molecular Properties

Compound Name1-[[6-(4-ethylsulfonylphenoxy)-2-pyridin-2-yl-3H-benzimidazol-5-yl]methyl]pyrrolidine-2,5-dione
PubChem CID11562233
Molecular FormulaC25H22N4O5S
Molecular Weight490.54 g/mol
Exact Mass490.13
IUPAC Name1-[[6-(4-ethylsulfonylphenoxy)-2-pyridin-2-yl-3H-benzimidazol-5-yl]methyl]pyrrolidine-2,5-dione
SMILESCCS(=O)(=O)c1ccc(Oc2cc3nc(-c4ccccn4)[nH]c3cc2CN2C(=O)CCC2=O)cc1
InChIInChI=1S/C25H22N4O5S/c1-2-35(32,33)18-8-6-17(7-9-18)34-22-14-21-20(27-25(28-21)19-5-3-4-12-26-19)13-16(22)15-29-23(30)10-11-24(29)31/h3-9,12-14H,2,10-11,15H2,1H3,(H,27,28)
InChIKeyKFQGCVGSHWAFGW-UHFFFAOYSA-N
XLogP3.86
TPSA122.32 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.54
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

CID 11504344
CID 11504344
CID 11605090
CID 11605090
CID 11649204
CID 11649204
CID 23145643
CID 23145643
CID 44555462
CID 44555462
CID 44555463
CID 44555463
CID 46226664
CID 46226664
CID 46226671
CID 46226671
CID 46226685
CID 46226685
CID 46226690
CID 46226690
CID 46226704
CID 46226704
CID 46226729
CID 46226729

Frequently Asked Questions

What is the IUPAC name of 1-[[6-(4-ethylsulfonylphenoxy)-2-pyridin-2-yl-3H-benzimidazol-5-yl]methyl]pyrrolidine-2,5-dione?
The IUPAC name of 1-[[6-(4-ethylsulfonylphenoxy)-2-pyridin-2-yl-3H-benzimidazol-5-yl]methyl]pyrrolidine-2,5-dione (CID 11562233) is 1-[[6-(4-ethylsulfonylphenoxy)-2-pyridin-2-yl-3H-benzimidazol-5-yl]methyl]pyrrolidine-2,5-dione.
What is the SMILES notation for 1-[[6-(4-ethylsulfonylphenoxy)-2-pyridin-2-yl-3H-benzimidazol-5-yl]methyl]pyrrolidine-2,5-dione?
The canonical SMILES for 1-[[6-(4-ethylsulfonylphenoxy)-2-pyridin-2-yl-3H-benzimidazol-5-yl]methyl]pyrrolidine-2,5-dione is CCS(=O)(=O)c1ccc(Oc2cc3nc(-c4ccccn4)[nH]c3cc2CN2C(=O)CCC2=O)cc1.
What is the InChIKey of 1-[[6-(4-ethylsulfonylphenoxy)-2-pyridin-2-yl-3H-benzimidazol-5-yl]methyl]pyrrolidine-2,5-dione?
The InChIKey is KFQGCVGSHWAFGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22N4O5S/c1-2-35(32,33)18-8-6-17(7-9-18)34-22-14-21-20(27-25(28-21)19-5-3-4-12-26-19)13-16(22)15-29-23(30)10-11-24(29)31/h3-9,12-14H,2,10-11,15H2,1H3,(H,27,28).
What are the key properties of 1-[[6-(4-ethylsulfonylphenoxy)-2-pyridin-2-yl-3H-benzimidazol-5-yl]methyl]pyrrolidine-2,5-dione?
1-[[6-(4-ethylsulfonylphenoxy)-2-pyridin-2-yl-3H-benzimidazol-5-yl]methyl]pyrrolidine-2,5-dione has a molecular weight of 490.54 g/mol, XLogP of 3.86, 7 rotatable bonds, 1 hydrogen bond donors, and 7 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]pyrrolidine-2,5-dione is sourced from PubChem (CID 11562233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).