3-[1-(2,4,6-trimethylphenyl)sulfonylpiperidin-4-yl]-1,3-diazabicyclo[2.2.2]octane

C20H31N3O2S — CID 118314239

IUPAC3-[1-(2,4,6-trimethylphenyl)sulfonylpiperidin-4-yl]-1,3-diazabicyclo[2.2.2]octane
SMILESCc1cc(C)c(S(=O)(=O)N2CCC(N3CN4CCC3CC4)CC2)c(C)c1
InChIInChI=1S/C20H31N3O2S/c1-15-12-16(2)20(17(3)13-15)26(24,25)22-10-6-19(7-11-22)23-14-21-8-4-18(23)5-9-21/h12-13,18-19H,4-11,14H2,1-3H3
InChIKeyGVTSQCWXGPYGBL-UHFFFAOYSA-N
MW377.55 g/mol
LogP2.50
Rot. Bonds3

About 3-[1-(2,4,6-trimethylphenyl)sulfonylpiperidin-4-yl]-1,3-diazabicyclo[2.2.2]octane

3-[1-(2,4,6-trimethylphenyl)sulfonylpiperidin-4-yl]-1,3-diazabicyclo[2.2.2]octane (PubChem CID 118314239) has the molecular formula C20H31N3O2S and a molecular weight of 377.55 g/mol. Its IUPAC name is 3-[1-(2,4,6-trimethylphenyl)sulfonylpiperidin-4-yl]-1,3-diazabicyclo[2.2.2]octane.

Molecular Properties

Compound Name3-[1-(2,4,6-trimethylphenyl)sulfonylpiperidin-4-yl]-1,3-diazabicyclo[2.2.2]octane
PubChem CID118314239
Molecular FormulaC20H31N3O2S
Molecular Weight377.55 g/mol
Exact Mass377.21
IUPAC Name3-[1-(2,4,6-trimethylphenyl)sulfonylpiperidin-4-yl]-1,3-diazabicyclo[2.2.2]octane
SMILESCc1cc(C)c(S(=O)(=O)N2CCC(N3CN4CCC3CC4)CC2)c(C)c1
InChIInChI=1S/C20H31N3O2S/c1-15-12-16(2)20(17(3)13-15)26(24,25)22-10-6-19(7-11-22)23-14-21-8-4-18(23)5-9-21/h12-13,18-19H,4-11,14H2,1-3H3
InChIKeyGVTSQCWXGPYGBL-UHFFFAOYSA-N
XLogP2.50
TPSA43.86 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.55
LogP ≤ 52.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 3-[1-(2,4,6-trimethylphenyl)sulfonylpiperidin-4-yl]-1,3-diazabicyclo[2.2.2]octane with MolForge

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Related Compounds

3-[4-(2,4,6-trimethylphenyl)sulfonylpiperazin-1-yl]-1-azabicyclo[3.2.2]nonane
CID 146292817
N-[1-(2,4,6-trimethylphenyl)sulfonylpiperidin-4-yl]acetamide
CID 49458647
4-(4-methylphenyl)-1-(2,4,6-trimethylphenyl)sulfonylpiperidine
CID 146627881
4-methyl-1-(2,4,6-trimethylphenyl)sulfonylpiperidin-3-ol
CID 103896846
2,4,6-trimethyl-N-[1-(2,4,6-trimethylphenyl)sulfonylpiperidin-4-yl]benzenesulfonamide
CID 10552105
2,4,6-trimethyl-N-[[1-(2,4,6-trimethylphenyl)sulfonylpiperidin-4-yl]methyl]benzenesulfonamide
CID 11754834
N-[[1-(2,4,6-trimethylphenyl)sulfonylpiperidin-4-yl]methyl]ethanamine
CID 119990592
azepan-1-yl-[1-(2,4,6-trimethylphenyl)sulfonylpiperidin-4-yl]methanone
CID 27658984
3-[1-(2,4,6-trimethylphenyl)sulfonylpiperidin-4-yl]quinazolin-4-one
CID 53113768
1-(4-hydroxy-2,6-dimethylphenyl)sulfonylpiperidin-4-ol
CID 91759163
4-(imidazol-1-ylmethyl)-1-(2,4,6-trimethylphenyl)sulfonylpiperidine
CID 90493883
(3R)-3-methyl-1-[[1-(2,4,6-trimethylphenyl)sulfonylpiperidin-4-yl]methyl]piperidine
CID 92865643

Frequently Asked Questions

What is the IUPAC name of 3-[1-(2,4,6-trimethylphenyl)sulfonylpiperidin-4-yl]-1,3-diazabicyclo[2.2.2]octane?
The IUPAC name of 3-[1-(2,4,6-trimethylphenyl)sulfonylpiperidin-4-yl]-1,3-diazabicyclo[2.2.2]octane (CID 118314239) is 3-[1-(2,4,6-trimethylphenyl)sulfonylpiperidin-4-yl]-1,3-diazabicyclo[2.2.2]octane.
What is the SMILES notation for 3-[1-(2,4,6-trimethylphenyl)sulfonylpiperidin-4-yl]-1,3-diazabicyclo[2.2.2]octane?
The canonical SMILES for 3-[1-(2,4,6-trimethylphenyl)sulfonylpiperidin-4-yl]-1,3-diazabicyclo[2.2.2]octane is Cc1cc(C)c(S(=O)(=O)N2CCC(N3CN4CCC3CC4)CC2)c(C)c1.
What is the InChIKey of 3-[1-(2,4,6-trimethylphenyl)sulfonylpiperidin-4-yl]-1,3-diazabicyclo[2.2.2]octane?
The InChIKey is GVTSQCWXGPYGBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31N3O2S/c1-15-12-16(2)20(17(3)13-15)26(24,25)22-10-6-19(7-11-22)23-14-21-8-4-18(23)5-9-21/h12-13,18-19H,4-11,14H2,1-3H3.
What are the key properties of 3-[1-(2,4,6-trimethylphenyl)sulfonylpiperidin-4-yl]-1,3-diazabicyclo[2.2.2]octane?
3-[1-(2,4,6-trimethylphenyl)sulfonylpiperidin-4-yl]-1,3-diazabicyclo[2.2.2]octane has a molecular weight of 377.55 g/mol, XLogP of 2.50, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(2,4,6-trimethylphenyl)sulfonylpiperidin-4-yl]-1,3-diazabicyclo[2.2.2]octane is sourced from PubChem (CID 118314239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).