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

C25H23N5O5S — CID 11504344

IUPAC3-[[6-(4-ethylsulfonylphenoxy)-2-pyridin-2-yl-3H-benzimidazol-5-yl]methyl]-1-methylimidazolidine-2,4-dione
SMILESCCS(=O)(=O)c1ccc(Oc2cc3nc(-c4ccccn4)[nH]c3cc2CN2C(=O)CN(C)C2=O)cc1
InChIInChI=1S/C25H23N5O5S/c1-3-36(33,34)18-9-7-17(8-10-18)35-22-13-21-20(27-24(28-21)19-6-4-5-11-26-19)12-16(22)14-30-23(31)15-29(2)25(30)32/h4-13H,3,14-15H2,1-2H3,(H,27,28)
InChIKeyXJPUFMSGFDSNKS-UHFFFAOYSA-N
MW505.56 g/mol
LogP3.60
Rot. Bonds7

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

3-[[6-(4-ethylsulfonylphenoxy)-2-pyridin-2-yl-3H-benzimidazol-5-yl]methyl]-1-methylimidazolidine-2,4-dione (PubChem CID 11504344) has the molecular formula C25H23N5O5S and a molecular weight of 505.56 g/mol. Its IUPAC name is 3-[[6-(4-ethylsulfonylphenoxy)-2-pyridin-2-yl-3H-benzimidazol-5-yl]methyl]-1-methylimidazolidine-2,4-dione.

Molecular Properties

Compound Name3-[[6-(4-ethylsulfonylphenoxy)-2-pyridin-2-yl-3H-benzimidazol-5-yl]methyl]-1-methylimidazolidine-2,4-dione
PubChem CID11504344
Molecular FormulaC25H23N5O5S
Molecular Weight505.56 g/mol
Exact Mass505.14
IUPAC Name3-[[6-(4-ethylsulfonylphenoxy)-2-pyridin-2-yl-3H-benzimidazol-5-yl]methyl]-1-methylimidazolidine-2,4-dione
SMILESCCS(=O)(=O)c1ccc(Oc2cc3nc(-c4ccccn4)[nH]c3cc2CN2C(=O)CN(C)C2=O)cc1
InChIInChI=1S/C25H23N5O5S/c1-3-36(33,34)18-9-7-17(8-10-18)35-22-13-21-20(27-24(28-21)19-6-4-5-11-26-19)12-16(22)14-30-23(31)15-29(2)25(30)32/h4-13H,3,14-15H2,1-2H3,(H,27,28)
InChIKeyXJPUFMSGFDSNKS-UHFFFAOYSA-N
XLogP3.60
TPSA125.56 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.56
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[[6-(4-ethylsulfonylphenoxy)-2-pyridin-2-yl-3H-benzimidazol-5-yl]methyl]-1-methylimidazolidine-2,4-dione?
The IUPAC name of 3-[[6-(4-ethylsulfonylphenoxy)-2-pyridin-2-yl-3H-benzimidazol-5-yl]methyl]-1-methylimidazolidine-2,4-dione (CID 11504344) is 3-[[6-(4-ethylsulfonylphenoxy)-2-pyridin-2-yl-3H-benzimidazol-5-yl]methyl]-1-methylimidazolidine-2,4-dione.
What is the SMILES notation for 3-[[6-(4-ethylsulfonylphenoxy)-2-pyridin-2-yl-3H-benzimidazol-5-yl]methyl]-1-methylimidazolidine-2,4-dione?
The canonical SMILES for 3-[[6-(4-ethylsulfonylphenoxy)-2-pyridin-2-yl-3H-benzimidazol-5-yl]methyl]-1-methylimidazolidine-2,4-dione is CCS(=O)(=O)c1ccc(Oc2cc3nc(-c4ccccn4)[nH]c3cc2CN2C(=O)CN(C)C2=O)cc1.
What is the InChIKey of 3-[[6-(4-ethylsulfonylphenoxy)-2-pyridin-2-yl-3H-benzimidazol-5-yl]methyl]-1-methylimidazolidine-2,4-dione?
The InChIKey is XJPUFMSGFDSNKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23N5O5S/c1-3-36(33,34)18-9-7-17(8-10-18)35-22-13-21-20(27-24(28-21)19-6-4-5-11-26-19)12-16(22)14-30-23(31)15-29(2)25(30)32/h4-13H,3,14-15H2,1-2H3,(H,27,28).
What are the key properties of 3-[[6-(4-ethylsulfonylphenoxy)-2-pyridin-2-yl-3H-benzimidazol-5-yl]methyl]-1-methylimidazolidine-2,4-dione?
3-[[6-(4-ethylsulfonylphenoxy)-2-pyridin-2-yl-3H-benzimidazol-5-yl]methyl]-1-methylimidazolidine-2,4-dione has a molecular weight of 505.56 g/mol, XLogP of 3.60, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[6-(4-ethylsulfonylphenoxy)-2-pyridin-2-yl-3H-benzimidazol-5-yl]methyl]-1-methylimidazolidine-2,4-dione is sourced from PubChem (CID 11504344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).