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

C24H24N4O4S — CID 11605090

IUPACN-[[6-(4-ethylsulfonylphenoxy)-2-pyridin-2-yl-3H-benzimidazol-5-yl]methyl]-N-methylacetamide
SMILESCCS(=O)(=O)c1ccc(Oc2cc3nc(-c4ccccn4)[nH]c3cc2CN(C)C(C)=O)cc1
InChIInChI=1S/C24H24N4O4S/c1-4-33(30,31)19-10-8-18(9-11-19)32-23-14-22-21(13-17(23)15-28(3)16(2)29)26-24(27-22)20-7-5-6-12-25-20/h5-14H,4,15H2,1-3H3,(H,26,27)
InChIKeyIHHUJYRBHNKJIO-UHFFFAOYSA-N
MW464.55 g/mol
LogP4.19
Rot. Bonds7

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

N-[[6-(4-ethylsulfonylphenoxy)-2-pyridin-2-yl-3H-benzimidazol-5-yl]methyl]-N-methylacetamide (PubChem CID 11605090) has the molecular formula C24H24N4O4S and a molecular weight of 464.55 g/mol. Its IUPAC name is N-[[6-(4-ethylsulfonylphenoxy)-2-pyridin-2-yl-3H-benzimidazol-5-yl]methyl]-N-methylacetamide.

Molecular Properties

Compound NameN-[[6-(4-ethylsulfonylphenoxy)-2-pyridin-2-yl-3H-benzimidazol-5-yl]methyl]-N-methylacetamide
PubChem CID11605090
Molecular FormulaC24H24N4O4S
Molecular Weight464.55 g/mol
Exact Mass464.15
IUPAC NameN-[[6-(4-ethylsulfonylphenoxy)-2-pyridin-2-yl-3H-benzimidazol-5-yl]methyl]-N-methylacetamide
SMILESCCS(=O)(=O)c1ccc(Oc2cc3nc(-c4ccccn4)[nH]c3cc2CN(C)C(C)=O)cc1
InChIInChI=1S/C24H24N4O4S/c1-4-33(30,31)19-10-8-18(9-11-19)32-23-14-22-21(13-17(23)15-28(3)16(2)29)26-24(27-22)20-7-5-6-12-25-20/h5-14H,4,15H2,1-3H3,(H,26,27)
InChIKeyIHHUJYRBHNKJIO-UHFFFAOYSA-N
XLogP4.19
TPSA105.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.55
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

Omeprazole sulfone
CID 145900
N-[4-[2-(4-ethylanilino)-1-methylbenzimidazol-5-yl]oxy-2-pyridinyl]acetamide
CID 57568544
N-[4-[2-(3-ethylanilino)-1-methylbenzimidazol-5-yl]oxy-2-pyridinyl]acetamide
CID 57568659
1-({5-[4-(Ethylsulfonyl)phenoxy]-2-(pyridin-2-yl)-1Hbenzimidazol-6-yl}methyl)pyrrolidine-2,5-dione
CID 11562233
N-(2,3-Dihydro-benzo[1,4]dioxin-6-yl)-2-[5-(5,6-dimethyl-1H-benzoimidazol-2-yl)-pyridin-2-ylsulfanyl]-acetamide
CID 1432746
3-[[6-(4-ethylsulfonylphenoxy)-2-pyridin-2-yl-3H-benzimidazol-5-yl]methyl]-1-methylimidazolidine-2,4-dione
CID 11504344
6-[(1,1-Dioxidoisothiazolidin-2-yl)methyl]-5-[4-(ethylsulfonyl)phenoxy]-2-(pyridin-2-yl)-1H-benzimidazole
CID 11649204
1-[2-[6-(4-ethylsulfonylphenoxy)-2-pyridin-2-yl-3H-benzimidazol-5-yl]pyrrolidin-1-yl]ethanone
CID 23145643
3-({5-[4-(Ethylsulfonyl)phenoxy]-2-(pyridin-2-yl)-1Hbenzimidazol-6-yl}methyl)-1,3-oxazolidin-2-one
CID 44555462
3-[[6-(4-ethylsulfonylphenoxy)-2-pyridin-2-yl-3H-benzimidazol-5-yl]methyl]-1,3-oxazolidine-2,4-dione
CID 44555463
5-(4-(ethylsulfonyl)phenoxy)-6-((1-methyl-1H-tetrazol-5-yl)methyl)-2-(pyridin-2-yl)-1H-benzo[d]imidazole
CID 46226664
N-((5-(4-(ethylsulfonyl)phenoxy)-2-(pyridin-2-yl)-1H-benzo[d]imidazol-6-yl)methyl)acetamide
CID 46226671

Frequently Asked Questions

What is the IUPAC name of N-[[6-(4-ethylsulfonylphenoxy)-2-pyridin-2-yl-3H-benzimidazol-5-yl]methyl]-N-methylacetamide?
The IUPAC name of N-[[6-(4-ethylsulfonylphenoxy)-2-pyridin-2-yl-3H-benzimidazol-5-yl]methyl]-N-methylacetamide (CID 11605090) is N-[[6-(4-ethylsulfonylphenoxy)-2-pyridin-2-yl-3H-benzimidazol-5-yl]methyl]-N-methylacetamide.
What is the SMILES notation for N-[[6-(4-ethylsulfonylphenoxy)-2-pyridin-2-yl-3H-benzimidazol-5-yl]methyl]-N-methylacetamide?
The canonical SMILES for N-[[6-(4-ethylsulfonylphenoxy)-2-pyridin-2-yl-3H-benzimidazol-5-yl]methyl]-N-methylacetamide is CCS(=O)(=O)c1ccc(Oc2cc3nc(-c4ccccn4)[nH]c3cc2CN(C)C(C)=O)cc1.
What is the InChIKey of N-[[6-(4-ethylsulfonylphenoxy)-2-pyridin-2-yl-3H-benzimidazol-5-yl]methyl]-N-methylacetamide?
The InChIKey is IHHUJYRBHNKJIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N4O4S/c1-4-33(30,31)19-10-8-18(9-11-19)32-23-14-22-21(13-17(23)15-28(3)16(2)29)26-24(27-22)20-7-5-6-12-25-20/h5-14H,4,15H2,1-3H3,(H,26,27).
What are the key properties of N-[[6-(4-ethylsulfonylphenoxy)-2-pyridin-2-yl-3H-benzimidazol-5-yl]methyl]-N-methylacetamide?
N-[[6-(4-ethylsulfonylphenoxy)-2-pyridin-2-yl-3H-benzimidazol-5-yl]methyl]-N-methylacetamide has a molecular weight of 464.55 g/mol, XLogP of 4.19, 7 rotatable bonds, 1 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]-N-methylacetamide is sourced from PubChem (CID 11605090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).