3-[4-(2,4,6-trimethylphenyl)sulfonylpiperazin-1-yl]-1-azabicyclo[3.2.2]nonane

C21H33N3O2S — CID 146292817

IUPAC3-[4-(2,4,6-trimethylphenyl)sulfonylpiperazin-1-yl]-1-azabicyclo[3.2.2]nonane
SMILESCc1cc(C)c(S(=O)(=O)N2CCN(C3CC4CCN(CC4)C3)CC2)c(C)c1
InChIInChI=1S/C21H33N3O2S/c1-16-12-17(2)21(18(3)13-16)27(25,26)24-10-8-23(9-11-24)20-14-19-4-6-22(15-20)7-5-19/h12-13,19-20H,4-11,14-15H2,1-3H3
InChIKeyPAVLZYYTLQSHIP-UHFFFAOYSA-N
MW391.58 g/mol
LogP2.40
Rot. Bonds3

About 3-[4-(2,4,6-trimethylphenyl)sulfonylpiperazin-1-yl]-1-azabicyclo[3.2.2]nonane

3-[4-(2,4,6-trimethylphenyl)sulfonylpiperazin-1-yl]-1-azabicyclo[3.2.2]nonane (PubChem CID 146292817) has the molecular formula C21H33N3O2S and a molecular weight of 391.58 g/mol. Its IUPAC name is 3-[4-(2,4,6-trimethylphenyl)sulfonylpiperazin-1-yl]-1-azabicyclo[3.2.2]nonane.

Molecular Properties

Compound Name3-[4-(2,4,6-trimethylphenyl)sulfonylpiperazin-1-yl]-1-azabicyclo[3.2.2]nonane
PubChem CID146292817
Molecular FormulaC21H33N3O2S
Molecular Weight391.58 g/mol
Exact Mass391.23
IUPAC Name3-[4-(2,4,6-trimethylphenyl)sulfonylpiperazin-1-yl]-1-azabicyclo[3.2.2]nonane
SMILESCc1cc(C)c(S(=O)(=O)N2CCN(C3CC4CCN(CC4)C3)CC2)c(C)c1
InChIInChI=1S/C21H33N3O2S/c1-16-12-17(2)21(18(3)13-16)27(25,26)24-10-8-23(9-11-24)20-14-19-4-6-22(15-20)7-5-19/h12-13,19-20H,4-11,14-15H2,1-3H3
InChIKeyPAVLZYYTLQSHIP-UHFFFAOYSA-N
XLogP2.40
TPSA43.86 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.58
LogP ≤ 52.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-[1-(2,4,6-trimethylphenyl)sulfonylpiperidin-4-yl]-1,3-diazabicyclo[2.2.2]octane
CID 118314239
1-cyclopropyl-4-(4-methoxy-2,6-dimethylphenyl)sulfonylpiperazine
CID 110708600
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
4-(4-methylphenyl)-1-(2,4,6-trimethylphenyl)sulfonylpiperidine
CID 146627881
1-(2,5-dimethylpyrazol-3-yl)-3-[4-(2,4,6-trimethylphenyl)sulfonylpiperazin-1-yl]pyrrolidin-2-one
CID 86770894
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]acetamide
CID 49458647
[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]-[1-(2,4,6-trimethylphenyl)sulfonylpiperidin-4-yl]methanone
CID 55385197
N-[[1-(2,4,6-trimethylphenyl)sulfonylpiperidin-4-yl]methyl]ethanamine
CID 119990592
N-methyl-1-[1-(2,4,6-trimethylphenyl)sulfonylpiperidin-3-yl]methanamine;hydrochloride
CID 119961271
8-(2,4,6-trimethylphenyl)sulfonyl-8-azabicyclo[3.2.1]octan-3-ol
CID 63763526

Frequently Asked Questions

What is the IUPAC name of 3-[4-(2,4,6-trimethylphenyl)sulfonylpiperazin-1-yl]-1-azabicyclo[3.2.2]nonane?
The IUPAC name of 3-[4-(2,4,6-trimethylphenyl)sulfonylpiperazin-1-yl]-1-azabicyclo[3.2.2]nonane (CID 146292817) is 3-[4-(2,4,6-trimethylphenyl)sulfonylpiperazin-1-yl]-1-azabicyclo[3.2.2]nonane.
What is the SMILES notation for 3-[4-(2,4,6-trimethylphenyl)sulfonylpiperazin-1-yl]-1-azabicyclo[3.2.2]nonane?
The canonical SMILES for 3-[4-(2,4,6-trimethylphenyl)sulfonylpiperazin-1-yl]-1-azabicyclo[3.2.2]nonane is Cc1cc(C)c(S(=O)(=O)N2CCN(C3CC4CCN(CC4)C3)CC2)c(C)c1.
What is the InChIKey of 3-[4-(2,4,6-trimethylphenyl)sulfonylpiperazin-1-yl]-1-azabicyclo[3.2.2]nonane?
The InChIKey is PAVLZYYTLQSHIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33N3O2S/c1-16-12-17(2)21(18(3)13-16)27(25,26)24-10-8-23(9-11-24)20-14-19-4-6-22(15-20)7-5-19/h12-13,19-20H,4-11,14-15H2,1-3H3.
What are the key properties of 3-[4-(2,4,6-trimethylphenyl)sulfonylpiperazin-1-yl]-1-azabicyclo[3.2.2]nonane?
3-[4-(2,4,6-trimethylphenyl)sulfonylpiperazin-1-yl]-1-azabicyclo[3.2.2]nonane has a molecular weight of 391.58 g/mol, XLogP of 2.40, 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[3.2.2]nonane is sourced from PubChem (CID 146292817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).