2-[4-(2,4,6-trimethylphenyl)sulfonylpiperazin-1-yl]quinolin-1-ium

C22H26N3O2S+ — CID 9111553

IUPAC2-[4-(2,4,6-trimethylphenyl)sulfonylpiperazin-1-yl]quinolin-1-ium
SMILESCc1cc(C)c(S(=O)(=O)N2CCN(c3ccc4ccccc4[nH+]3)CC2)c(C)c1
InChIInChI=1S/C22H25N3O2S/c1-16-14-17(2)22(18(3)15-16)28(26,27)25-12-10-24(11-13-25)21-9-8-19-6-4-5-7-20(19)23-21/h4-9,14-15H,10-13H2,1-3H3/p+1
InChIKeyYFSPZOMVBZJMDR-UHFFFAOYSA-O
MW396.54 g/mol
LogP3.09
Rot. Bonds3

About 2-[4-(2,4,6-trimethylphenyl)sulfonylpiperazin-1-yl]quinolin-1-ium

2-[4-(2,4,6-trimethylphenyl)sulfonylpiperazin-1-yl]quinolin-1-ium (PubChem CID 9111553) has the molecular formula C22H26N3O2S+ and a molecular weight of 396.54 g/mol. Its IUPAC name is 2-[4-(2,4,6-trimethylphenyl)sulfonylpiperazin-1-yl]quinolin-1-ium.

Molecular Properties

Compound Name2-[4-(2,4,6-trimethylphenyl)sulfonylpiperazin-1-yl]quinolin-1-ium
PubChem CID9111553
Molecular FormulaC22H26N3O2S+
Molecular Weight396.54 g/mol
Exact Mass396.17
IUPAC Name2-[4-(2,4,6-trimethylphenyl)sulfonylpiperazin-1-yl]quinolin-1-ium
SMILESCc1cc(C)c(S(=O)(=O)N2CCN(c3ccc4ccccc4[nH+]3)CC2)c(C)c1
InChIInChI=1S/C22H25N3O2S/c1-16-14-17(2)22(18(3)15-16)28(26,27)25-12-10-24(11-13-25)21-9-8-19-6-4-5-7-20(19)23-21/h4-9,14-15H,10-13H2,1-3H3/p+1
InChIKeyYFSPZOMVBZJMDR-UHFFFAOYSA-O
XLogP3.09
TPSA54.76 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.54
LogP ≤ 53.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-[4-(4-quinolin-1-ium-2-ylpiperazin-1-yl)sulfonylphenyl]ethanone
CID 9196056
2-[4-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperazin-1-yl]quinolin-1-ium
CID 9172486
2-[4-(4-propylphenyl)sulfonylpiperazin-1-yl]quinolin-1-ium
CID 9108517
1-(2-chlorophenyl)sulfonyl-4-(2,4,6-trimethylphenyl)sulfonylpiperazine
CID 26945213
(2-fluorophenyl)-[4-(2,4,6-trimethylphenyl)sulfonylpiperazin-1-yl]methanone
CID 4816855
2-[4-(2,4,6-trimethylphenyl)sulfonylpiperazin-1-yl]sulfonylbenzonitrile
CID 24678207
1H-indol-2-yl-[4-(2,4,6-trimethylphenyl)sulfonylpiperazin-1-yl]methanone
CID 9326892
4-[6-[4-(2,4,6-trimethylphenyl)sulfonylpiperazin-1-yl]pyridazin-3-yl]morpholine
CID 26843191
N-phenyl-6-[4-(2,4,6-trimethylphenyl)sulfonylpiperazin-1-yl]pyridazin-3-amine
CID 44827469
2-pyrrolidin-1-yl-4-[4-(2,4,6-trimethylphenyl)sulfonylpiperazin-1-yl]pyrimidine
CID 122343717
4-methoxy-2-methyl-6-[4-(2,4,6-trimethylphenyl)sulfonylpiperazin-1-yl]pyrimidine
CID 121035183
[2-(difluoromethoxy)phenyl]-[4-(2,4,6-trimethylphenyl)sulfonylpiperazin-1-yl]methanone
CID 2540987

Frequently Asked Questions

What is the IUPAC name of 2-[4-(2,4,6-trimethylphenyl)sulfonylpiperazin-1-yl]quinolin-1-ium?
The IUPAC name of 2-[4-(2,4,6-trimethylphenyl)sulfonylpiperazin-1-yl]quinolin-1-ium (CID 9111553) is 2-[4-(2,4,6-trimethylphenyl)sulfonylpiperazin-1-yl]quinolin-1-ium.
What is the SMILES notation for 2-[4-(2,4,6-trimethylphenyl)sulfonylpiperazin-1-yl]quinolin-1-ium?
The canonical SMILES for 2-[4-(2,4,6-trimethylphenyl)sulfonylpiperazin-1-yl]quinolin-1-ium is Cc1cc(C)c(S(=O)(=O)N2CCN(c3ccc4ccccc4[nH+]3)CC2)c(C)c1.
What is the InChIKey of 2-[4-(2,4,6-trimethylphenyl)sulfonylpiperazin-1-yl]quinolin-1-ium?
The InChIKey is YFSPZOMVBZJMDR-UHFFFAOYSA-O. The full InChI is InChI=1S/C22H25N3O2S/c1-16-14-17(2)22(18(3)15-16)28(26,27)25-12-10-24(11-13-25)21-9-8-19-6-4-5-7-20(19)23-21/h4-9,14-15H,10-13H2,1-3H3/p+1.
What are the key properties of 2-[4-(2,4,6-trimethylphenyl)sulfonylpiperazin-1-yl]quinolin-1-ium?
2-[4-(2,4,6-trimethylphenyl)sulfonylpiperazin-1-yl]quinolin-1-ium has a molecular weight of 396.54 g/mol, XLogP of 3.09, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2,4,6-trimethylphenyl)sulfonylpiperazin-1-yl]quinolin-1-ium is sourced from PubChem (CID 9111553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).