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

C24H20N4O6S — CID 44555463

IUPAC3-[[6-(4-ethylsulfonylphenoxy)-2-pyridin-2-yl-3H-benzimidazol-5-yl]methyl]-1,3-oxazolidine-2,4-dione
SMILESCCS(=O)(=O)c1ccc(Oc2cc3nc(-c4ccccn4)[nH]c3cc2CN2C(=O)COC2=O)cc1
InChIInChI=1S/C24H20N4O6S/c1-2-35(31,32)17-8-6-16(7-9-17)34-21-12-20-19(26-23(27-20)18-5-3-4-10-25-18)11-15(21)13-28-22(29)14-33-24(28)30/h3-12H,2,13-14H2,1H3,(H,26,27)
InChIKeyHRYYRMWFRRSPFD-UHFFFAOYSA-N
MW492.51 g/mol
LogP3.69
Rot. Bonds7

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

3-[[6-(4-ethylsulfonylphenoxy)-2-pyridin-2-yl-3H-benzimidazol-5-yl]methyl]-1,3-oxazolidine-2,4-dione (PubChem CID 44555463) has the molecular formula C24H20N4O6S and a molecular weight of 492.51 g/mol. Its IUPAC name is 3-[[6-(4-ethylsulfonylphenoxy)-2-pyridin-2-yl-3H-benzimidazol-5-yl]methyl]-1,3-oxazolidine-2,4-dione.

Molecular Properties

Compound Name3-[[6-(4-ethylsulfonylphenoxy)-2-pyridin-2-yl-3H-benzimidazol-5-yl]methyl]-1,3-oxazolidine-2,4-dione
PubChem CID44555463
Molecular FormulaC24H20N4O6S
Molecular Weight492.51 g/mol
Exact Mass492.11
IUPAC Name3-[[6-(4-ethylsulfonylphenoxy)-2-pyridin-2-yl-3H-benzimidazol-5-yl]methyl]-1,3-oxazolidine-2,4-dione
SMILESCCS(=O)(=O)c1ccc(Oc2cc3nc(-c4ccccn4)[nH]c3cc2CN2C(=O)COC2=O)cc1
InChIInChI=1S/C24H20N4O6S/c1-2-35(31,32)17-8-6-16(7-9-17)34-21-12-20-19(26-23(27-20)18-5-3-4-10-25-18)11-15(21)13-28-22(29)14-33-24(28)30/h3-12H,2,13-14H2,1H3,(H,26,27)
InChIKeyHRYYRMWFRRSPFD-UHFFFAOYSA-N
XLogP3.69
TPSA131.55 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.51
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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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]-1,3-oxazolidine-2,4-dione?
The IUPAC name of 3-[[6-(4-ethylsulfonylphenoxy)-2-pyridin-2-yl-3H-benzimidazol-5-yl]methyl]-1,3-oxazolidine-2,4-dione (CID 44555463) is 3-[[6-(4-ethylsulfonylphenoxy)-2-pyridin-2-yl-3H-benzimidazol-5-yl]methyl]-1,3-oxazolidine-2,4-dione.
What is the SMILES notation for 3-[[6-(4-ethylsulfonylphenoxy)-2-pyridin-2-yl-3H-benzimidazol-5-yl]methyl]-1,3-oxazolidine-2,4-dione?
The canonical SMILES for 3-[[6-(4-ethylsulfonylphenoxy)-2-pyridin-2-yl-3H-benzimidazol-5-yl]methyl]-1,3-oxazolidine-2,4-dione is CCS(=O)(=O)c1ccc(Oc2cc3nc(-c4ccccn4)[nH]c3cc2CN2C(=O)COC2=O)cc1.
What is the InChIKey of 3-[[6-(4-ethylsulfonylphenoxy)-2-pyridin-2-yl-3H-benzimidazol-5-yl]methyl]-1,3-oxazolidine-2,4-dione?
The InChIKey is HRYYRMWFRRSPFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20N4O6S/c1-2-35(31,32)17-8-6-16(7-9-17)34-21-12-20-19(26-23(27-20)18-5-3-4-10-25-18)11-15(21)13-28-22(29)14-33-24(28)30/h3-12H,2,13-14H2,1H3,(H,26,27).
What are the key properties of 3-[[6-(4-ethylsulfonylphenoxy)-2-pyridin-2-yl-3H-benzimidazol-5-yl]methyl]-1,3-oxazolidine-2,4-dione?
3-[[6-(4-ethylsulfonylphenoxy)-2-pyridin-2-yl-3H-benzimidazol-5-yl]methyl]-1,3-oxazolidine-2,4-dione has a molecular weight of 492.51 g/mol, XLogP of 3.69, 7 rotatable bonds, 1 hydrogen bond donors, and 8 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]-1,3-oxazolidine-2,4-dione is sourced from PubChem (CID 44555463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).