3-[4-(2,4,6-trimethylphenyl)sulfonylpiperazin-1-yl]-1-azabicyclo[2.2.2]octane

C20H31N3O2S — CID 118308432

IUPAC3-[4-(2,4,6-trimethylphenyl)sulfonylpiperazin-1-yl]-1-azabicyclo[2.2.2]octane
SMILESCc1cc(C)c(S(=O)(=O)N2CCN(C3CN4CCC3CC4)CC2)c(C)c1
InChIInChI=1S/C20H31N3O2S/c1-15-12-16(2)20(17(3)13-15)26(24,25)23-10-8-22(9-11-23)19-14-21-6-4-18(19)5-7-21/h12-13,18-19H,4-11,14H2,1-3H3
InChIKeyUYICITHOYJZKTN-UHFFFAOYSA-N
MW377.55 g/mol
LogP2.01
Rot. Bonds3

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

3-[4-(2,4,6-trimethylphenyl)sulfonylpiperazin-1-yl]-1-azabicyclo[2.2.2]octane (PubChem CID 118308432) has the molecular formula C20H31N3O2S and a molecular weight of 377.55 g/mol. Its IUPAC name is 3-[4-(2,4,6-trimethylphenyl)sulfonylpiperazin-1-yl]-1-azabicyclo[2.2.2]octane.

Molecular Properties

Compound Name3-[4-(2,4,6-trimethylphenyl)sulfonylpiperazin-1-yl]-1-azabicyclo[2.2.2]octane
PubChem CID118308432
Molecular FormulaC20H31N3O2S
Molecular Weight377.55 g/mol
Exact Mass377.21
IUPAC Name3-[4-(2,4,6-trimethylphenyl)sulfonylpiperazin-1-yl]-1-azabicyclo[2.2.2]octane
SMILESCc1cc(C)c(S(=O)(=O)N2CCN(C3CN4CCC3CC4)CC2)c(C)c1
InChIInChI=1S/C20H31N3O2S/c1-15-12-16(2)20(17(3)13-15)26(24,25)23-10-8-22(9-11-23)19-14-21-6-4-18(19)5-7-21/h12-13,18-19H,4-11,14H2,1-3H3
InChIKeyUYICITHOYJZKTN-UHFFFAOYSA-N
XLogP2.01
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 ≤ 52.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1'-(Mesitylsulfonyl)-4-methyl-1,4'-bipiperidine
CID 91664325
4-Propan-2-yl-1-[1-(2,4,6-trimethylphenyl)sulfonylpiperidin-4-yl]piperidine
CID 118308350
4-Methyl-1-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]piperidine
CID 2911561
4-Adamantanyl-1-[(2,4,6-trimethylphenyl)sulfonyl]piperazine
CID 4025879
4-Phenyl-1-[1-(2,4,6-trimethylphenyl)sulfonylpiperidin-4-yl]piperidine
CID 118308393
4-Benzyl-1-[1-(2,4,6-trimethylphenyl)sulfonylpiperidin-4-yl]piperidine
CID 118308406
3,5-Dimethyl-1-[1-(2,4,6-trimethylphenyl)sulfonylpiperidin-4-yl]piperidine
CID 118308408
1-(Mesitylsulfonyl)-4-(1-methylpiperidin-4-yl)piperazine
CID 118308425
4-[(4-Fluorophenyl)methyl]-1-[1-(2,4,6-trimethylphenyl)sulfonylpiperidin-4-yl]piperidine
CID 138627958
4-[(2-Fluorophenyl)methyl]-1-[1-(2,4,6-trimethylphenyl)sulfonylpiperidin-4-yl]piperidine
CID 138627965
2,4,6-trimethyl-N-[1-(1-methylpiperidin-4-yl)piperidin-4-yl]benzenesulfonamide
CID 146627892
1-(Mesitylsulfonyl)-4-[(4-methyl-1-piperidinyl)sulfonyl]piperazine
CID 6499791

Frequently Asked Questions

What is the IUPAC name of 3-[4-(2,4,6-trimethylphenyl)sulfonylpiperazin-1-yl]-1-azabicyclo[2.2.2]octane?
The IUPAC name of 3-[4-(2,4,6-trimethylphenyl)sulfonylpiperazin-1-yl]-1-azabicyclo[2.2.2]octane (CID 118308432) is 3-[4-(2,4,6-trimethylphenyl)sulfonylpiperazin-1-yl]-1-azabicyclo[2.2.2]octane.
What is the SMILES notation for 3-[4-(2,4,6-trimethylphenyl)sulfonylpiperazin-1-yl]-1-azabicyclo[2.2.2]octane?
The canonical SMILES for 3-[4-(2,4,6-trimethylphenyl)sulfonylpiperazin-1-yl]-1-azabicyclo[2.2.2]octane is Cc1cc(C)c(S(=O)(=O)N2CCN(C3CN4CCC3CC4)CC2)c(C)c1.
What is the InChIKey of 3-[4-(2,4,6-trimethylphenyl)sulfonylpiperazin-1-yl]-1-azabicyclo[2.2.2]octane?
The InChIKey is UYICITHOYJZKTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31N3O2S/c1-15-12-16(2)20(17(3)13-15)26(24,25)23-10-8-22(9-11-23)19-14-21-6-4-18(19)5-7-21/h12-13,18-19H,4-11,14H2,1-3H3.
What are the key properties of 3-[4-(2,4,6-trimethylphenyl)sulfonylpiperazin-1-yl]-1-azabicyclo[2.2.2]octane?
3-[4-(2,4,6-trimethylphenyl)sulfonylpiperazin-1-yl]-1-azabicyclo[2.2.2]octane has a molecular weight of 377.55 g/mol, XLogP of 2.01, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(2,4,6-trimethylphenyl)sulfonylpiperazin-1-yl]-1-azabicyclo[2.2.2]octane is sourced from PubChem (CID 118308432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).