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

C21H20ClN3O3S — CID 70684605

IUPAC1-phenyl-3-(6-propylsulfonyl-1H-benzimidazol-2-yl)pyridin-2-one;hydrochloride
SMILESCCCS(=O)(=O)c1ccc2nc(-c3cccn(-c4ccccc4)c3=O)[nH]c2c1.Cl
InChIInChI=1S/C21H19N3O3S.ClH/c1-2-13-28(26,27)16-10-11-18-19(14-16)23-20(22-18)17-9-6-12-24(21(17)25)15-7-4-3-5-8-15;/h3-12,14H,2,13H2,1H3,(H,22,23);1H
InChIKeyGTLZLQHDDDIYEB-UHFFFAOYSA-N
MW429.93 g/mol
LogP3.99
Rot. Bonds5

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

1-phenyl-3-(6-propylsulfonyl-1H-benzimidazol-2-yl)pyridin-2-one;hydrochloride (PubChem CID 70684605) has the molecular formula C21H20ClN3O3S and a molecular weight of 429.93 g/mol. Its IUPAC name is 1-phenyl-3-(6-propylsulfonyl-1H-benzimidazol-2-yl)pyridin-2-one;hydrochloride.

Molecular Properties

Compound Name1-phenyl-3-(6-propylsulfonyl-1H-benzimidazol-2-yl)pyridin-2-one;hydrochloride
PubChem CID70684605
Molecular FormulaC21H20ClN3O3S
Molecular Weight429.93 g/mol
Exact Mass429.09
IUPAC Name1-phenyl-3-(6-propylsulfonyl-1H-benzimidazol-2-yl)pyridin-2-one;hydrochloride
SMILESCCCS(=O)(=O)c1ccc2nc(-c3cccn(-c4ccccc4)c3=O)[nH]c2c1.Cl
InChIInChI=1S/C21H19N3O3S.ClH/c1-2-13-28(26,27)16-10-11-18-19(14-16)23-20(22-18)17-9-6-12-24(21(17)25)15-7-4-3-5-8-15;/h3-12,14H,2,13H2,1H3,(H,22,23);1H
InChIKeyGTLZLQHDDDIYEB-UHFFFAOYSA-N
XLogP3.99
TPSA84.82 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.93
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

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
N-[(1S,2R,4R)-2-(benzenesulfonylmethyl)-4-[methyl(propan-2-yl)amino]cyclohexyl]-2-[4-(trifluoromethyl)-1H-benzimidazol-2-yl]acetamide
CID 11180383
1-[4-[(2-Tert-butyl-5-ethylsulfonylbenzimidazol-1-yl)methyl]piperidin-1-yl]ethanone
CID 25094334
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
N-{4-[4-(1H-Benzoimidazol-2-yl)-piperidine-1-sulfonyl]-phenyl}-acetamide
CID 645663
2-[[6-(butylsulfamoyl)-1H-benzimidazol-2-yl]sulfanyl]-N-phenylacetamide
CID 2405565
N-(4-((4-(1H-benzo[d]imidazol-2-yl)piperidin-1-yl)sulfonyl)phenyl)propionamide
CID 16822750
N-(4-((4-(1H-benzo[d]imidazol-2-yl)piperidin-1-yl)sulfonyl)phenyl)isobutyramide
CID 16822751
N-(4-((4-(1H-benzo[d]imidazol-2-yl)piperidin-1-yl)sulfonyl)phenyl)butyramide
CID 16830041

Frequently Asked Questions

What is the IUPAC name of 1-phenyl-3-(6-propylsulfonyl-1H-benzimidazol-2-yl)pyridin-2-one;hydrochloride?
The IUPAC name of 1-phenyl-3-(6-propylsulfonyl-1H-benzimidazol-2-yl)pyridin-2-one;hydrochloride (CID 70684605) is 1-phenyl-3-(6-propylsulfonyl-1H-benzimidazol-2-yl)pyridin-2-one;hydrochloride.
What is the SMILES notation for 1-phenyl-3-(6-propylsulfonyl-1H-benzimidazol-2-yl)pyridin-2-one;hydrochloride?
The canonical SMILES for 1-phenyl-3-(6-propylsulfonyl-1H-benzimidazol-2-yl)pyridin-2-one;hydrochloride is CCCS(=O)(=O)c1ccc2nc(-c3cccn(-c4ccccc4)c3=O)[nH]c2c1.Cl.
What is the InChIKey of 1-phenyl-3-(6-propylsulfonyl-1H-benzimidazol-2-yl)pyridin-2-one;hydrochloride?
The InChIKey is GTLZLQHDDDIYEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N3O3S.ClH/c1-2-13-28(26,27)16-10-11-18-19(14-16)23-20(22-18)17-9-6-12-24(21(17)25)15-7-4-3-5-8-15;/h3-12,14H,2,13H2,1H3,(H,22,23);1H.
What are the key properties of 1-phenyl-3-(6-propylsulfonyl-1H-benzimidazol-2-yl)pyridin-2-one;hydrochloride?
1-phenyl-3-(6-propylsulfonyl-1H-benzimidazol-2-yl)pyridin-2-one;hydrochloride has a molecular weight of 429.93 g/mol, XLogP of 3.99, 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-2-one;hydrochloride is sourced from PubChem (CID 70684605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).