4-(4-benzylpiperazin-1-yl)-3-(4-methylphenyl)sulfonylquinolin-1-ium

C27H28N3O2S+ — CID 2140994

IUPAC4-(4-benzylpiperazin-1-yl)-3-(4-methylphenyl)sulfonylquinolin-1-ium
SMILESCc1ccc(S(=O)(=O)c2c[nH+]c3ccccc3c2N2CCN(Cc3ccccc3)CC2)cc1
InChIInChI=1S/C27H27N3O2S/c1-21-11-13-23(14-12-21)33(31,32)26-19-28-25-10-6-5-9-24(25)27(26)30-17-15-29(16-18-30)20-22-7-3-2-4-8-22/h2-14,19H,15-18,20H2,1H3/p+1
InChIKeySEIXYLKFVCGARR-UHFFFAOYSA-O
MW458.61 g/mol
LogP4.12
Rot. Bonds5

About 4-(4-benzylpiperazin-1-yl)-3-(4-methylphenyl)sulfonylquinolin-1-ium

4-(4-benzylpiperazin-1-yl)-3-(4-methylphenyl)sulfonylquinolin-1-ium (PubChem CID 2140994) has the molecular formula C27H28N3O2S+ and a molecular weight of 458.61 g/mol. Its IUPAC name is 4-(4-benzylpiperazin-1-yl)-3-(4-methylphenyl)sulfonylquinolin-1-ium.

Molecular Properties

Compound Name4-(4-benzylpiperazin-1-yl)-3-(4-methylphenyl)sulfonylquinolin-1-ium
PubChem CID2140994
Molecular FormulaC27H28N3O2S+
Molecular Weight458.61 g/mol
Exact Mass458.19
IUPAC Name4-(4-benzylpiperazin-1-yl)-3-(4-methylphenyl)sulfonylquinolin-1-ium
SMILESCc1ccc(S(=O)(=O)c2c[nH+]c3ccccc3c2N2CCN(Cc3ccccc3)CC2)cc1
InChIInChI=1S/C27H27N3O2S/c1-21-11-13-23(14-12-21)33(31,32)26-19-28-25-10-6-5-9-24(25)27(26)30-17-15-29(16-18-30)20-22-7-3-2-4-8-22/h2-14,19H,15-18,20H2,1H3/p+1
InChIKeySEIXYLKFVCGARR-UHFFFAOYSA-O
XLogP4.12
TPSA54.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.61
LogP ≤ 54.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-(4-benzylpiperazin-1-yl)-6-methyl-3-(4-methylphenyl)sulfonylquinolin-1-ium
CID 2140996
3-(4-methylphenyl)sulfonyl-4-(4-methylpiperazin-4-ium-1-yl)quinolin-1-ium
CID 2140977
3-(benzenesulfonyl)-4-[4-(4-fluorophenyl)piperazin-1-yl]quinolin-1-ium
CID 2138471
4-(4-ethylpiperazin-4-ium-1-yl)-6-methyl-3-(4-methylphenyl)sulfonylquinolin-1-ium
CID 2140979
3-(benzenesulfonyl)-4-(4-benzylpiperazin-4-ium-1-yl)-6-ethylquinolin-1-ium
CID 2138479
8-(4-methylphenyl)sulfonyl-9-piperidin-1-yl-2,3-dihydro-[1,4]dioxino[2,3-g]quinolin-6-ium
CID 2141105
3-(4-chlorophenyl)sulfonyl-6-ethyl-4-pyrrolidin-1-ylquinolin-1-ium
CID 7184575
4-[6-methoxy-3-(4-methylphenyl)sulfonylquinolin-1-ium-4-yl]morpholine
CID 2144810
5-(4-benzylpiperazin-1-yl)-4-(4-methylphenyl)sulfonyl-2-methylsulfonyl-1,3-thiazole
CID 1299228
8-(benzenesulfonyl)-9-(4-benzylpiperazin-4-ium-1-yl)-2,3-dihydro-[1,4]dioxino[2,3-g]quinolin-6-ium
CID 2137831
N-[3-(4-benzylpiperazin-1-yl)quinoxalin-2-yl]-N,4-dimethylbenzenesulfonamide
CID 2453226
5-(4-benzylpiperazin-1-yl)-2-(4-fluorophenyl)-4-(4-methylphenyl)sulfonyl-1,3-oxazole
CID 18825236

Frequently Asked Questions

What is the IUPAC name of 4-(4-benzylpiperazin-1-yl)-3-(4-methylphenyl)sulfonylquinolin-1-ium?
The IUPAC name of 4-(4-benzylpiperazin-1-yl)-3-(4-methylphenyl)sulfonylquinolin-1-ium (CID 2140994) is 4-(4-benzylpiperazin-1-yl)-3-(4-methylphenyl)sulfonylquinolin-1-ium.
What is the SMILES notation for 4-(4-benzylpiperazin-1-yl)-3-(4-methylphenyl)sulfonylquinolin-1-ium?
The canonical SMILES for 4-(4-benzylpiperazin-1-yl)-3-(4-methylphenyl)sulfonylquinolin-1-ium is Cc1ccc(S(=O)(=O)c2c[nH+]c3ccccc3c2N2CCN(Cc3ccccc3)CC2)cc1.
What is the InChIKey of 4-(4-benzylpiperazin-1-yl)-3-(4-methylphenyl)sulfonylquinolin-1-ium?
The InChIKey is SEIXYLKFVCGARR-UHFFFAOYSA-O. The full InChI is InChI=1S/C27H27N3O2S/c1-21-11-13-23(14-12-21)33(31,32)26-19-28-25-10-6-5-9-24(25)27(26)30-17-15-29(16-18-30)20-22-7-3-2-4-8-22/h2-14,19H,15-18,20H2,1H3/p+1.
What are the key properties of 4-(4-benzylpiperazin-1-yl)-3-(4-methylphenyl)sulfonylquinolin-1-ium?
4-(4-benzylpiperazin-1-yl)-3-(4-methylphenyl)sulfonylquinolin-1-ium has a molecular weight of 458.61 g/mol, XLogP of 4.12, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-benzylpiperazin-1-yl)-3-(4-methylphenyl)sulfonylquinolin-1-ium is sourced from PubChem (CID 2140994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).