3-(benzenesulfonyl)-4-(4-benzylpiperazin-4-ium-1-yl)-6-ethylquinolin-1-ium

C28H31N3O2S+2 — CID 2138479

IUPAC3-(benzenesulfonyl)-4-(4-benzylpiperazin-4-ium-1-yl)-6-ethylquinolin-1-ium
SMILESCCc1ccc2[nH+]cc(S(=O)(=O)c3ccccc3)c(N3CC[NH+](Cc4ccccc4)CC3)c2c1
InChIInChI=1S/C28H29N3O2S/c1-2-22-13-14-26-25(19-22)28(27(20-29-26)34(32,33)24-11-7-4-8-12-24)31-17-15-30(16-18-31)21-23-9-5-3-6-10-23/h3-14,19-20H,2,15-18,21H2,1H3/p+2
InChIKeyGDMLASFGTSDKEU-UHFFFAOYSA-P
MW473.64 g/mol
LogP2.95
Rot. Bonds6

About 3-(benzenesulfonyl)-4-(4-benzylpiperazin-4-ium-1-yl)-6-ethylquinolin-1-ium

3-(benzenesulfonyl)-4-(4-benzylpiperazin-4-ium-1-yl)-6-ethylquinolin-1-ium (PubChem CID 2138479) has the molecular formula C28H31N3O2S+2 and a molecular weight of 473.64 g/mol. Its IUPAC name is 3-(benzenesulfonyl)-4-(4-benzylpiperazin-4-ium-1-yl)-6-ethylquinolin-1-ium.

Molecular Properties

Compound Name3-(benzenesulfonyl)-4-(4-benzylpiperazin-4-ium-1-yl)-6-ethylquinolin-1-ium
PubChem CID2138479
Molecular FormulaC28H31N3O2S+2
Molecular Weight473.64 g/mol
Exact Mass473.21
IUPAC Name3-(benzenesulfonyl)-4-(4-benzylpiperazin-4-ium-1-yl)-6-ethylquinolin-1-ium
SMILESCCc1ccc2[nH+]cc(S(=O)(=O)c3ccccc3)c(N3CC[NH+](Cc4ccccc4)CC3)c2c1
InChIInChI=1S/C28H29N3O2S/c1-2-22-13-14-26-25(19-22)28(27(20-29-26)34(32,33)24-11-7-4-8-12-24)31-17-15-30(16-18-31)21-23-9-5-3-6-10-23/h3-14,19-20H,2,15-18,21H2,1H3/p+2
InChIKeyGDMLASFGTSDKEU-UHFFFAOYSA-P
XLogP2.95
TPSA55.96 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.64
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 3-(benzenesulfonyl)-4-(4-benzylpiperazin-4-ium-1-yl)-6-ethylquinolin-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

Intepirdine
CID 11256720
4-phenyl-N-(4-piperazin-1-ylquinolin-6-yl)benzenesulfonamide
CID 9889681
4-tert-butyl-N-(4-piperazin-1-ylquinolin-6-yl)benzenesulfonamide
CID 9954121
8-(3''-Methanesulfonyl-biphenyl-3-yl)-6-(1-methanesulfonyl-1-methyl-ethyl)-quinoline
CID 10254542
(E)-6-isopropyl-8-(3-(2-(5-methylpyridin-2-yl)-2-(4-(methylsulfonyl)phenyl)vinyl)phenyl)quinoline
CID 10301548
8-(4''-Methanesulfonyl-biphenyl-3-yl)-6-(1-methanesulfonyl-1-methyl-ethyl)-quinoline
CID 10390387
8-(1-Methylpiperidin-4-yl)-3-(pyridin-2-ylsulfonyl)quinoline
CID 72549033
TGFbetaRI-IN-3
CID 162640856
N-[2-(2,5-difluorophenyl)-4-pyridinyl]-7-(4-methylsulfonylphenyl)quinolin-4-amine
CID 164619096
N-[2-(2-fluorophenyl)-4-pyridinyl]-7-(4-methylsulfonylphenyl)quinolin-4-amine
CID 164625072
N-[2-(2-methylphenyl)-4-pyridinyl]-7-(4-methylsulfonylphenyl)quinolin-4-amine
CID 164625701
7-(4-methylsulfonylphenyl)-N-(2-phenyl-4-pyridinyl)quinolin-4-amine
CID 164627752

Frequently Asked Questions

What is the IUPAC name of 3-(benzenesulfonyl)-4-(4-benzylpiperazin-4-ium-1-yl)-6-ethylquinolin-1-ium?
The IUPAC name of 3-(benzenesulfonyl)-4-(4-benzylpiperazin-4-ium-1-yl)-6-ethylquinolin-1-ium (CID 2138479) is 3-(benzenesulfonyl)-4-(4-benzylpiperazin-4-ium-1-yl)-6-ethylquinolin-1-ium.
What is the SMILES notation for 3-(benzenesulfonyl)-4-(4-benzylpiperazin-4-ium-1-yl)-6-ethylquinolin-1-ium?
The canonical SMILES for 3-(benzenesulfonyl)-4-(4-benzylpiperazin-4-ium-1-yl)-6-ethylquinolin-1-ium is CCc1ccc2[nH+]cc(S(=O)(=O)c3ccccc3)c(N3CC[NH+](Cc4ccccc4)CC3)c2c1.
What is the InChIKey of 3-(benzenesulfonyl)-4-(4-benzylpiperazin-4-ium-1-yl)-6-ethylquinolin-1-ium?
The InChIKey is GDMLASFGTSDKEU-UHFFFAOYSA-P. The full InChI is InChI=1S/C28H29N3O2S/c1-2-22-13-14-26-25(19-22)28(27(20-29-26)34(32,33)24-11-7-4-8-12-24)31-17-15-30(16-18-31)21-23-9-5-3-6-10-23/h3-14,19-20H,2,15-18,21H2,1H3/p+2.
What are the key properties of 3-(benzenesulfonyl)-4-(4-benzylpiperazin-4-ium-1-yl)-6-ethylquinolin-1-ium?
3-(benzenesulfonyl)-4-(4-benzylpiperazin-4-ium-1-yl)-6-ethylquinolin-1-ium has a molecular weight of 473.64 g/mol, XLogP of 2.95, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(benzenesulfonyl)-4-(4-benzylpiperazin-4-ium-1-yl)-6-ethylquinolin-1-ium is sourced from PubChem (CID 2138479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).