1-phenyl-3-(6-propylsulfonyl-1H-benzimidazol-2-yl)pyridin-4-one

C21H19N3O3S — CID 70695121

IUPAC1-phenyl-3-(6-propylsulfonyl-1H-benzimidazol-2-yl)pyridin-4-one
SMILESCCCS(=O)(=O)c1ccc2nc(-c3cn(-c4ccccc4)ccc3=O)[nH]c2c1
InChIInChI=1S/C21H19N3O3S/c1-2-12-28(26,27)16-8-9-18-19(13-16)23-21(22-18)17-14-24(11-10-20(17)25)15-6-4-3-5-7-15/h3-11,13-14H,2,12H2,1H3,(H,22,23)
InChIKeyIGDKFGZQZAKEIU-UHFFFAOYSA-N
MW393.47 g/mol
LogP3.56
Rot. Bonds5

About 1-phenyl-3-(6-propylsulfonyl-1H-benzimidazol-2-yl)pyridin-4-one

1-phenyl-3-(6-propylsulfonyl-1H-benzimidazol-2-yl)pyridin-4-one (PubChem CID 70695121) has the molecular formula C21H19N3O3S and a molecular weight of 393.47 g/mol. Its IUPAC name is 1-phenyl-3-(6-propylsulfonyl-1H-benzimidazol-2-yl)pyridin-4-one.

Molecular Properties

Compound Name1-phenyl-3-(6-propylsulfonyl-1H-benzimidazol-2-yl)pyridin-4-one
PubChem CID70695121
Molecular FormulaC21H19N3O3S
Molecular Weight393.47 g/mol
Exact Mass393.11
IUPAC Name1-phenyl-3-(6-propylsulfonyl-1H-benzimidazol-2-yl)pyridin-4-one
SMILESCCCS(=O)(=O)c1ccc2nc(-c3cn(-c4ccccc4)ccc3=O)[nH]c2c1
InChIInChI=1S/C21H19N3O3S/c1-2-12-28(26,27)16-8-9-18-19(13-16)23-21(22-18)17-14-24(11-10-20(17)25)15-6-4-3-5-7-15/h3-11,13-14H,2,12H2,1H3,(H,22,23)
InChIKeyIGDKFGZQZAKEIU-UHFFFAOYSA-N
XLogP3.56
TPSA84.82 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.47
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

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CID 88125
6-ethylsulfonyl-2-(3-phenylphenyl)-1H-benzimidazole
CID 56649677
6-ethylsulfonyl-2-(2-phenyl-4-pyridinyl)-1H-benzimidazole
CID 70697155
2-(3-phenylphenyl)-6-propylsulfonyl-1H-benzimidazole
CID 66575661
6-ethylsulfonyl-2-(4-phenyl-2-pyridinyl)-1H-benzimidazole
CID 70684603
1-phenyl-5-[6-(2,2,2-trifluoroethylsulfonyl)-1H-benzimidazol-2-yl]pyridin-2-one
CID 70688848
2-(3-phenylpiperidin-1-yl)-6-propylsulfonyl-1H-benzimidazole
CID 71458601
1-phenyl-5-(6-propylsulfonyl-1H-benzimidazol-2-yl)pyridin-2-one
CID 70684604
5-(6-tert-butylsulfonyl-1H-benzimidazol-2-yl)-1-phenylpyridin-2-one
CID 70693070
1-phenyl-5-(6-propylsulfonyl-1H-benzimidazol-2-yl)piperidin-2-one
CID 71458602
2-(4-methyl-3-phenylpiperazin-1-yl)-6-propylsulfonyl-1H-benzimidazole
CID 56835976
2-(4-phenylphenyl)-6-propylsulfonyl-1H-benzimidazole
CID 70684601

Frequently Asked Questions

What is the IUPAC name of 1-phenyl-3-(6-propylsulfonyl-1H-benzimidazol-2-yl)pyridin-4-one?
The IUPAC name of 1-phenyl-3-(6-propylsulfonyl-1H-benzimidazol-2-yl)pyridin-4-one (CID 70695121) is 1-phenyl-3-(6-propylsulfonyl-1H-benzimidazol-2-yl)pyridin-4-one.
What is the SMILES notation for 1-phenyl-3-(6-propylsulfonyl-1H-benzimidazol-2-yl)pyridin-4-one?
The canonical SMILES for 1-phenyl-3-(6-propylsulfonyl-1H-benzimidazol-2-yl)pyridin-4-one is CCCS(=O)(=O)c1ccc2nc(-c3cn(-c4ccccc4)ccc3=O)[nH]c2c1.
What is the InChIKey of 1-phenyl-3-(6-propylsulfonyl-1H-benzimidazol-2-yl)pyridin-4-one?
The InChIKey is IGDKFGZQZAKEIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N3O3S/c1-2-12-28(26,27)16-8-9-18-19(13-16)23-21(22-18)17-14-24(11-10-20(17)25)15-6-4-3-5-7-15/h3-11,13-14H,2,12H2,1H3,(H,22,23).
What are the key properties of 1-phenyl-3-(6-propylsulfonyl-1H-benzimidazol-2-yl)pyridin-4-one?
1-phenyl-3-(6-propylsulfonyl-1H-benzimidazol-2-yl)pyridin-4-one has a molecular weight of 393.47 g/mol, XLogP of 3.56, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-phenyl-3-(6-propylsulfonyl-1H-benzimidazol-2-yl)pyridin-4-one is sourced from PubChem (CID 70695121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).