1-phenyl-5-(6-propylsulfonyl-1H-benzimidazol-2-yl)piperidin-2-one

C21H23N3O3S — CID 71458602

IUPAC1-phenyl-5-(6-propylsulfonyl-1H-benzimidazol-2-yl)piperidin-2-one
SMILESCCCS(=O)(=O)c1ccc2nc(C3CCC(=O)N(c4ccccc4)C3)[nH]c2c1
InChIInChI=1S/C21H23N3O3S/c1-2-12-28(26,27)17-9-10-18-19(13-17)23-21(22-18)15-8-11-20(25)24(14-15)16-6-4-3-5-7-16/h3-7,9-10,13,15H,2,8,11-12,14H2,1H3,(H,22,23)
InChIKeyUKVAFBPSNSRCEM-UHFFFAOYSA-N
MW397.50 g/mol
LogP3.66
Rot. Bonds5

About 1-phenyl-5-(6-propylsulfonyl-1H-benzimidazol-2-yl)piperidin-2-one

1-phenyl-5-(6-propylsulfonyl-1H-benzimidazol-2-yl)piperidin-2-one (PubChem CID 71458602) has the molecular formula C21H23N3O3S and a molecular weight of 397.50 g/mol. Its IUPAC name is 1-phenyl-5-(6-propylsulfonyl-1H-benzimidazol-2-yl)piperidin-2-one.

Molecular Properties

Compound Name1-phenyl-5-(6-propylsulfonyl-1H-benzimidazol-2-yl)piperidin-2-one
PubChem CID71458602
Molecular FormulaC21H23N3O3S
Molecular Weight397.50 g/mol
Exact Mass397.15
IUPAC Name1-phenyl-5-(6-propylsulfonyl-1H-benzimidazol-2-yl)piperidin-2-one
SMILESCCCS(=O)(=O)c1ccc2nc(C3CCC(=O)N(c4ccccc4)C3)[nH]c2c1
InChIInChI=1S/C21H23N3O3S/c1-2-12-28(26,27)17-9-10-18-19(13-17)23-21(22-18)15-8-11-20(25)24(14-15)16-6-4-3-5-7-16/h3-7,9-10,13,15H,2,8,11-12,14H2,1H3,(H,22,23)
InChIKeyUKVAFBPSNSRCEM-UHFFFAOYSA-N
XLogP3.66
TPSA83.13 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.50
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-{[1-(Cyclopropylmethyl)-2-(2,2-dimethylpropyl)-1H-benzimidazol-5-yl]sulfonyl}-2-methylpropanamide
CID 24750597
1-{[1-(Cyclopropylmethyl)-2-(2,2-dimethylpropyl)-1h-benzimidazol-5-yl]sulfonyl}cyclopropanecarboxamide
CID 57708174
6-ethylsulfonyl-2-(2-phenyl-4-pyridinyl)-1H-benzimidazole
CID 70697155
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
4-[[1-(Cyclopropylmethyl)-2-(2,2-dimethylpropyl)benzimidazol-5-yl]sulfonylmethyl]piperidine-1-carboxamide
CID 118722154
N-[(1S,2R,4R)-2-(benzenesulfonylmethyl)-4-[methyl(propan-2-yl)amino]cyclohexyl]-2-[4-(trifluoromethyl)-1H-benzimidazol-2-yl]acetamide
CID 11180383
N-[(1S,2R,4R)-2-[(4-methylphenyl)sulfonylmethyl]-4-[methyl(propan-2-yl)amino]cyclohexyl]-2-[4-(trifluoromethyl)-1H-benzimidazol-2-yl]acetamide
CID 11433008
4-[[1-(3-Methylbutyl)benzimidazol-2-yl]methyl]-1,1-dioxo-1lambda6,4-benzothiazin-3-one
CID 23516970
1-[4-[(2-Tert-butyl-5-ethylsulfonylbenzimidazol-1-yl)methyl]piperidin-1-yl]ethanone
CID 25094334
1-[4-[[2-Tert-butyl-5-(4,4,4-trifluorobutylsulfonyl)benzimidazol-1-yl]methyl]piperidin-1-yl]ethanone
CID 25094337
1-[4-[[2-Tert-butyl-5-(4-fluorophenyl)sulfonylbenzimidazol-1-yl]methyl]piperidin-1-yl]ethanone
CID 25094611

Frequently Asked Questions

What is the IUPAC name of 1-phenyl-5-(6-propylsulfonyl-1H-benzimidazol-2-yl)piperidin-2-one?
The IUPAC name of 1-phenyl-5-(6-propylsulfonyl-1H-benzimidazol-2-yl)piperidin-2-one (CID 71458602) is 1-phenyl-5-(6-propylsulfonyl-1H-benzimidazol-2-yl)piperidin-2-one.
What is the SMILES notation for 1-phenyl-5-(6-propylsulfonyl-1H-benzimidazol-2-yl)piperidin-2-one?
The canonical SMILES for 1-phenyl-5-(6-propylsulfonyl-1H-benzimidazol-2-yl)piperidin-2-one is CCCS(=O)(=O)c1ccc2nc(C3CCC(=O)N(c4ccccc4)C3)[nH]c2c1.
What is the InChIKey of 1-phenyl-5-(6-propylsulfonyl-1H-benzimidazol-2-yl)piperidin-2-one?
The InChIKey is UKVAFBPSNSRCEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O3S/c1-2-12-28(26,27)17-9-10-18-19(13-17)23-21(22-18)15-8-11-20(25)24(14-15)16-6-4-3-5-7-16/h3-7,9-10,13,15H,2,8,11-12,14H2,1H3,(H,22,23).
What are the key properties of 1-phenyl-5-(6-propylsulfonyl-1H-benzimidazol-2-yl)piperidin-2-one?
1-phenyl-5-(6-propylsulfonyl-1H-benzimidazol-2-yl)piperidin-2-one has a molecular weight of 397.50 g/mol, XLogP of 3.66, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-phenyl-5-(6-propylsulfonyl-1H-benzimidazol-2-yl)piperidin-2-one is sourced from PubChem (CID 71458602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).