3-(4-methylphenyl)sulfonyl-4-(4-methylpiperazin-4-ium-1-yl)quinolin-1-ium

C21H25N3O2S+2 — CID 2140977

IUPAC3-(4-methylphenyl)sulfonyl-4-(4-methylpiperazin-4-ium-1-yl)quinolin-1-ium
SMILESCc1ccc(S(=O)(=O)c2c[nH+]c3ccccc3c2N2CC[NH+](C)CC2)cc1
InChIInChI=1S/C21H23N3O2S/c1-16-7-9-17(10-8-16)27(25,26)20-15-22-19-6-4-3-5-18(19)21(20)24-13-11-23(2)12-14-24/h3-10,15H,11-14H2,1-2H3/p+2
InChIKeyHKLUQGJTZQDDMH-UHFFFAOYSA-P
MW383.52 g/mol
LogP1.13
Rot. Bonds3

About 3-(4-methylphenyl)sulfonyl-4-(4-methylpiperazin-4-ium-1-yl)quinolin-1-ium

3-(4-methylphenyl)sulfonyl-4-(4-methylpiperazin-4-ium-1-yl)quinolin-1-ium (PubChem CID 2140977) has the molecular formula C21H25N3O2S+2 and a molecular weight of 383.52 g/mol. Its IUPAC name is 3-(4-methylphenyl)sulfonyl-4-(4-methylpiperazin-4-ium-1-yl)quinolin-1-ium.

Molecular Properties

Compound Name3-(4-methylphenyl)sulfonyl-4-(4-methylpiperazin-4-ium-1-yl)quinolin-1-ium
PubChem CID2140977
Molecular FormulaC21H25N3O2S+2
Molecular Weight383.52 g/mol
Exact Mass383.17
IUPAC Name3-(4-methylphenyl)sulfonyl-4-(4-methylpiperazin-4-ium-1-yl)quinolin-1-ium
SMILESCc1ccc(S(=O)(=O)c2c[nH+]c3ccccc3c2N2CC[NH+](C)CC2)cc1
InChIInChI=1S/C21H23N3O2S/c1-16-7-9-17(10-8-16)27(25,26)20-15-22-19-6-4-3-5-18(19)21(20)24-13-11-23(2)12-14-24/h3-10,15H,11-14H2,1-2H3/p+2
InChIKeyHKLUQGJTZQDDMH-UHFFFAOYSA-P
XLogP1.13
TPSA55.96 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.52
LogP ≤ 51.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 3-(4-methylphenyl)sulfonyl-4-(4-methylpiperazin-4-ium-1-yl)quinolin-1-ium with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-(4-benzylpiperazin-1-yl)-3-(4-methylphenyl)sulfonylquinolin-1-ium
CID 2140994
4-(4-ethylpiperazin-4-ium-1-yl)-6-methyl-3-(4-methylphenyl)sulfonylquinolin-1-ium
CID 2140979
4-(4-benzylpiperazin-1-yl)-6-methyl-3-(4-methylphenyl)sulfonylquinolin-1-ium
CID 2140996
3-(benzenesulfonyl)-4-[4-(4-fluorophenyl)piperazin-1-yl]quinolin-1-ium
CID 2138471
8-(4-methylphenyl)sulfonyl-9-piperidin-1-yl-2,3-dihydro-[1,4]dioxino[2,3-g]quinolin-6-ium
CID 2141105
4-[6-methoxy-3-(4-methylphenyl)sulfonylquinolin-1-ium-4-yl]morpholine
CID 2144810
3-(benzenesulfonyl)-4-(4-benzylpiperazin-4-ium-1-yl)-6-ethylquinolin-1-ium
CID 2138479
8-(benzenesulfonyl)-9-(4-benzylpiperazin-4-ium-1-yl)-2,3-dihydro-[1,4]dioxino[2,3-g]quinolin-6-ium
CID 2137831
6-methoxy-3-(4-methylphenyl)sulfonyl-4-[(3R)-3-methylpiperidin-1-yl]quinolin-1-ium
CID 2150538
6,7-dimethoxy-3-(4-methylphenyl)sulfonyl-4-[(3S)-3-methylpiperidin-1-yl]quinolin-1-ium
CID 2151507
3-(4-chlorophenyl)sulfonyl-6-methoxy-4-pyrrolidin-1-ylquinolin-1-ium
CID 2151510
3-(4-chlorophenyl)sulfonyl-6-ethyl-4-pyrrolidin-1-ylquinolin-1-ium
CID 7184575

Frequently Asked Questions

What is the IUPAC name of 3-(4-methylphenyl)sulfonyl-4-(4-methylpiperazin-4-ium-1-yl)quinolin-1-ium?
The IUPAC name of 3-(4-methylphenyl)sulfonyl-4-(4-methylpiperazin-4-ium-1-yl)quinolin-1-ium (CID 2140977) is 3-(4-methylphenyl)sulfonyl-4-(4-methylpiperazin-4-ium-1-yl)quinolin-1-ium.
What is the SMILES notation for 3-(4-methylphenyl)sulfonyl-4-(4-methylpiperazin-4-ium-1-yl)quinolin-1-ium?
The canonical SMILES for 3-(4-methylphenyl)sulfonyl-4-(4-methylpiperazin-4-ium-1-yl)quinolin-1-ium is Cc1ccc(S(=O)(=O)c2c[nH+]c3ccccc3c2N2CC[NH+](C)CC2)cc1.
What is the InChIKey of 3-(4-methylphenyl)sulfonyl-4-(4-methylpiperazin-4-ium-1-yl)quinolin-1-ium?
The InChIKey is HKLUQGJTZQDDMH-UHFFFAOYSA-P. The full InChI is InChI=1S/C21H23N3O2S/c1-16-7-9-17(10-8-16)27(25,26)20-15-22-19-6-4-3-5-18(19)21(20)24-13-11-23(2)12-14-24/h3-10,15H,11-14H2,1-2H3/p+2.
What are the key properties of 3-(4-methylphenyl)sulfonyl-4-(4-methylpiperazin-4-ium-1-yl)quinolin-1-ium?
3-(4-methylphenyl)sulfonyl-4-(4-methylpiperazin-4-ium-1-yl)quinolin-1-ium has a molecular weight of 383.52 g/mol, XLogP of 1.13, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methylphenyl)sulfonyl-4-(4-methylpiperazin-4-ium-1-yl)quinolin-1-ium is sourced from PubChem (CID 2140977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).