2-[4-(4-propylphenyl)sulfonylpiperazin-1-yl]quinolin-1-ium

C22H26N3O2S+ — CID 9108517

IUPAC2-[4-(4-propylphenyl)sulfonylpiperazin-1-yl]quinolin-1-ium
SMILESCCCc1ccc(S(=O)(=O)N2CCN(c3ccc4ccccc4[nH+]3)CC2)cc1
InChIInChI=1S/C22H25N3O2S/c1-2-5-18-8-11-20(12-9-18)28(26,27)25-16-14-24(15-17-25)22-13-10-19-6-3-4-7-21(19)23-22/h3-4,6-13H,2,5,14-17H2,1H3/p+1
InChIKeyKZDIZYFLOWHZOL-UHFFFAOYSA-O
MW396.54 g/mol
LogP3.12
Rot. Bonds5

About 2-[4-(4-propylphenyl)sulfonylpiperazin-1-yl]quinolin-1-ium

2-[4-(4-propylphenyl)sulfonylpiperazin-1-yl]quinolin-1-ium (PubChem CID 9108517) has the molecular formula C22H26N3O2S+ and a molecular weight of 396.54 g/mol. Its IUPAC name is 2-[4-(4-propylphenyl)sulfonylpiperazin-1-yl]quinolin-1-ium.

Molecular Properties

Compound Name2-[4-(4-propylphenyl)sulfonylpiperazin-1-yl]quinolin-1-ium
PubChem CID9108517
Molecular FormulaC22H26N3O2S+
Molecular Weight396.54 g/mol
Exact Mass396.17
IUPAC Name2-[4-(4-propylphenyl)sulfonylpiperazin-1-yl]quinolin-1-ium
SMILESCCCc1ccc(S(=O)(=O)N2CCN(c3ccc4ccccc4[nH+]3)CC2)cc1
InChIInChI=1S/C22H25N3O2S/c1-2-5-18-8-11-20(12-9-18)28(26,27)25-16-14-24(15-17-25)22-13-10-19-6-3-4-7-21(19)23-22/h3-4,6-13H,2,5,14-17H2,1H3/p+1
InChIKeyKZDIZYFLOWHZOL-UHFFFAOYSA-O
XLogP3.12
TPSA54.76 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.54
LogP ≤ 53.12
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-(2,4,6-trimethylphenyl)sulfonylpiperazin-1-yl]quinolin-1-ium
CID 9111553
1-(4-butylphenyl)sulfonyl-4-(4-propylphenyl)sulfonylpiperazine
CID 19684728
1-(2-nitrophenyl)-4-(4-propylphenyl)sulfonylpiperazine
CID 9108511
4-(benzenesulfonyl)-1-(4-propylphenyl)sulfonylpiperidine
CID 90589463
2-amino-1-[4-(4-propylphenyl)sulfonylpiperazin-1-yl]ethanone
CID 119269764
1-benzyl-4-(4-propylphenyl)sulfonyl-1,4-diazepane
CID 3870068
4-methyl-1-(4-propylphenyl)sulfonylpiperidine
CID 17375841
2-methyl-1-[4-(4-propylphenyl)sulfonylpiperazin-1-yl]propan-1-one
CID 110817473
5-[4-(4-propylphenyl)sulfonylpiperazin-1-yl]-1H-indole;dihydrochloride
CID 69051868
(2S)-2-amino-1-[4-(4-propylphenyl)sulfonylpiperazin-1-yl]propan-1-one;hydrochloride
CID 119269757

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-propylphenyl)sulfonylpiperazin-1-yl]quinolin-1-ium?
The IUPAC name of 2-[4-(4-propylphenyl)sulfonylpiperazin-1-yl]quinolin-1-ium (CID 9108517) is 2-[4-(4-propylphenyl)sulfonylpiperazin-1-yl]quinolin-1-ium.
What is the SMILES notation for 2-[4-(4-propylphenyl)sulfonylpiperazin-1-yl]quinolin-1-ium?
The canonical SMILES for 2-[4-(4-propylphenyl)sulfonylpiperazin-1-yl]quinolin-1-ium is CCCc1ccc(S(=O)(=O)N2CCN(c3ccc4ccccc4[nH+]3)CC2)cc1.
What is the InChIKey of 2-[4-(4-propylphenyl)sulfonylpiperazin-1-yl]quinolin-1-ium?
The InChIKey is KZDIZYFLOWHZOL-UHFFFAOYSA-O. The full InChI is InChI=1S/C22H25N3O2S/c1-2-5-18-8-11-20(12-9-18)28(26,27)25-16-14-24(15-17-25)22-13-10-19-6-3-4-7-21(19)23-22/h3-4,6-13H,2,5,14-17H2,1H3/p+1.
What are the key properties of 2-[4-(4-propylphenyl)sulfonylpiperazin-1-yl]quinolin-1-ium?
2-[4-(4-propylphenyl)sulfonylpiperazin-1-yl]quinolin-1-ium has a molecular weight of 396.54 g/mol, XLogP of 3.12, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-propylphenyl)sulfonylpiperazin-1-yl]quinolin-1-ium is sourced from PubChem (CID 9108517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).