4-[[2-(2,2-dimethylpropyl)-5-ethylsulfonylbenzimidazol-1-yl]methyl]piperidine-1-carbaldehyde

C21H31N3O3S — CID 59192473

IUPAC4-[[2-(2,2-dimethylpropyl)-5-ethylsulfonylbenzimidazol-1-yl]methyl]piperidine-1-carbaldehyde
SMILESCCS(=O)(=O)c1ccc2c(c1)nc(CC(C)(C)C)n2CC1CCN(C=O)CC1
InChIInChI=1S/C21H31N3O3S/c1-5-28(26,27)17-6-7-19-18(12-17)22-20(13-21(2,3)4)24(19)14-16-8-10-23(15-25)11-9-16/h6-7,12,15-16H,5,8-11,13-14H2,1-4H3
InChIKeyHWJNDVSYLBRNRO-UHFFFAOYSA-N
MW405.56 g/mol
LogP3.29
Rot. Bonds6

About 4-[[2-(2,2-dimethylpropyl)-5-ethylsulfonylbenzimidazol-1-yl]methyl]piperidine-1-carbaldehyde

4-[[2-(2,2-dimethylpropyl)-5-ethylsulfonylbenzimidazol-1-yl]methyl]piperidine-1-carbaldehyde (PubChem CID 59192473) has the molecular formula C21H31N3O3S and a molecular weight of 405.56 g/mol. Its IUPAC name is 4-[[2-(2,2-dimethylpropyl)-5-ethylsulfonylbenzimidazol-1-yl]methyl]piperidine-1-carbaldehyde.

Molecular Properties

Compound Name4-[[2-(2,2-dimethylpropyl)-5-ethylsulfonylbenzimidazol-1-yl]methyl]piperidine-1-carbaldehyde
PubChem CID59192473
Molecular FormulaC21H31N3O3S
Molecular Weight405.56 g/mol
Exact Mass405.21
IUPAC Name4-[[2-(2,2-dimethylpropyl)-5-ethylsulfonylbenzimidazol-1-yl]methyl]piperidine-1-carbaldehyde
SMILESCCS(=O)(=O)c1ccc2c(c1)nc(CC(C)(C)C)n2CC1CCN(C=O)CC1
InChIInChI=1S/C21H31N3O3S/c1-5-28(26,27)17-6-7-19-18(12-17)22-20(13-21(2,3)4)24(19)14-16-8-10-23(15-25)11-9-16/h6-7,12,15-16H,5,8-11,13-14H2,1-4H3
InChIKeyHWJNDVSYLBRNRO-UHFFFAOYSA-N
XLogP3.29
TPSA72.27 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.56
LogP ≤ 53.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

2-(2,2-dimethylpropyl)-5-ethylsulfonyl-1-(oxolan-2-ylmethyl)benzimidazole
CID 11674994
1-(cyclopropylmethyl)-2-(2,2-dimethylpropyl)-5-[(1-methylsulfonylpiperidin-4-yl)methylsulfonyl]benzimidazole;1-(cyclopropylmethyl)-2-(2,2-dimethylpropyl)-5-(piperidin-4-ylmethylsulfonyl)benzimidazole
CID 161447721
(3S)-3-[1-(cyclopropylmethyl)-2-(2,2-dimethylpropyl)benzimidazol-5-yl]sulfonylpyrrolidine-1-carboxamide
CID 46852208
[4-[1-(cyclopropylmethyl)-2-(2,2-dimethylpropyl)benzimidazol-5-yl]sulfonyl-1-tritylpiperidin-4-yl]methanol
CID 58513617
[2-(2,2-dimethylpropyl)-1-(oxan-4-ylmethyl)benzimidazol-5-yl]sulfonyl 2-methylpropanoate
CID 87607486
2-[1-(cyclopropylmethyl)-2-(2,2-dimethylpropyl)benzimidazol-5-yl]sulfonyl-N-[3-(1-hydroxy-2-methylpropan-2-yl)-1,2-oxazol-5-yl]-2-methylpropanamide
CID 45110371
[1-(cyclopropylmethyl)-2-(2,2-dimethylpropyl)benzimidazol-5-yl]sulfanyl propanoate
CID 91398055
4-[[2-tert-butyl-5-(1-methylpyrazol-4-yl)sulfanylbenzimidazol-1-yl]methyl]piperidine-1-carbaldehyde
CID 58010361
ethane;methyl 2-[1-(cyclopropylmethyl)-2-(2,2-dimethylpropyl)benzimidazol-5-yl]sulfanylacetate
CID 143965000
1-[1-(cyclopropylmethyl)-2-(2,2-dimethylpropyl)benzimidazol-5-yl]sulfanylcyclopropane-1-carboxamide
CID 143535020
2-tert-butyl-5-(3-methylpiperidin-1-yl)sulfonyl-1-(oxan-4-ylmethyl)benzimidazole
CID 23661000
2-tert-butyl-1-(cyclohexylmethyl)-5-[(5-methylsulfonyl-2-pyridinyl)sulfonyl]benzimidazole
CID 118945828

Frequently Asked Questions

What is the IUPAC name of 4-[[2-(2,2-dimethylpropyl)-5-ethylsulfonylbenzimidazol-1-yl]methyl]piperidine-1-carbaldehyde?
The IUPAC name of 4-[[2-(2,2-dimethylpropyl)-5-ethylsulfonylbenzimidazol-1-yl]methyl]piperidine-1-carbaldehyde (CID 59192473) is 4-[[2-(2,2-dimethylpropyl)-5-ethylsulfonylbenzimidazol-1-yl]methyl]piperidine-1-carbaldehyde.
What is the SMILES notation for 4-[[2-(2,2-dimethylpropyl)-5-ethylsulfonylbenzimidazol-1-yl]methyl]piperidine-1-carbaldehyde?
The canonical SMILES for 4-[[2-(2,2-dimethylpropyl)-5-ethylsulfonylbenzimidazol-1-yl]methyl]piperidine-1-carbaldehyde is CCS(=O)(=O)c1ccc2c(c1)nc(CC(C)(C)C)n2CC1CCN(C=O)CC1.
What is the InChIKey of 4-[[2-(2,2-dimethylpropyl)-5-ethylsulfonylbenzimidazol-1-yl]methyl]piperidine-1-carbaldehyde?
The InChIKey is HWJNDVSYLBRNRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31N3O3S/c1-5-28(26,27)17-6-7-19-18(12-17)22-20(13-21(2,3)4)24(19)14-16-8-10-23(15-25)11-9-16/h6-7,12,15-16H,5,8-11,13-14H2,1-4H3.
What are the key properties of 4-[[2-(2,2-dimethylpropyl)-5-ethylsulfonylbenzimidazol-1-yl]methyl]piperidine-1-carbaldehyde?
4-[[2-(2,2-dimethylpropyl)-5-ethylsulfonylbenzimidazol-1-yl]methyl]piperidine-1-carbaldehyde has a molecular weight of 405.56 g/mol, XLogP of 3.29, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-(2,2-dimethylpropyl)-5-ethylsulfonylbenzimidazol-1-yl]methyl]piperidine-1-carbaldehyde is sourced from PubChem (CID 59192473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).