3-(4-ethylphenyl)sulfonyl-6-methoxy-4-(4-methylpiperazin-4-ium-1-yl)quinolin-1-ium

C23H29N3O3S+2 — CID 7184485

IUPAC3-(4-ethylphenyl)sulfonyl-6-methoxy-4-(4-methylpiperazin-4-ium-1-yl)quinolin-1-ium
SMILESCCc1ccc(S(=O)(=O)c2c[nH+]c3ccc(OC)cc3c2N2CC[NH+](C)CC2)cc1
InChIInChI=1S/C23H27N3O3S/c1-4-17-5-8-19(9-6-17)30(27,28)22-16-24-21-10-7-18(29-3)15-20(21)23(22)26-13-11-25(2)12-14-26/h5-10,15-16H,4,11-14H2,1-3H3/p+2
InChIKeyNSUPWNKZKATWEA-UHFFFAOYSA-P
MW427.57 g/mol
LogP1.39
Rot. Bonds5

About 3-(4-ethylphenyl)sulfonyl-6-methoxy-4-(4-methylpiperazin-4-ium-1-yl)quinolin-1-ium

3-(4-ethylphenyl)sulfonyl-6-methoxy-4-(4-methylpiperazin-4-ium-1-yl)quinolin-1-ium (PubChem CID 7184485) has the molecular formula C23H29N3O3S+2 and a molecular weight of 427.57 g/mol. Its IUPAC name is 3-(4-ethylphenyl)sulfonyl-6-methoxy-4-(4-methylpiperazin-4-ium-1-yl)quinolin-1-ium.

Molecular Properties

Compound Name3-(4-ethylphenyl)sulfonyl-6-methoxy-4-(4-methylpiperazin-4-ium-1-yl)quinolin-1-ium
PubChem CID7184485
Molecular FormulaC23H29N3O3S+2
Molecular Weight427.57 g/mol
Exact Mass427.19
IUPAC Name3-(4-ethylphenyl)sulfonyl-6-methoxy-4-(4-methylpiperazin-4-ium-1-yl)quinolin-1-ium
SMILESCCc1ccc(S(=O)(=O)c2c[nH+]c3ccc(OC)cc3c2N2CC[NH+](C)CC2)cc1
InChIInChI=1S/C23H27N3O3S/c1-4-17-5-8-19(9-6-17)30(27,28)22-16-24-21-10-7-18(29-3)15-20(21)23(22)26-13-11-25(2)12-14-26/h5-10,15-16H,4,11-14H2,1-3H3/p+2
InChIKeyNSUPWNKZKATWEA-UHFFFAOYSA-P
XLogP1.39
TPSA65.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.57
LogP ≤ 51.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 3-(4-ethylphenyl)sulfonyl-6-methoxy-4-(4-methylpiperazin-4-ium-1-yl)quinolin-1-ium with MolForge

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Related Compounds

6-ethyl-3-(4-methoxyphenyl)sulfonyl-4-(4-methylpiperidin-1-yl)quinolin-1-ium
CID 7184119
3-(4-chlorophenyl)sulfonyl-6-methoxy-4-pyrrolidin-1-ylquinolin-1-ium
CID 2151510
6-ethoxy-3-(4-methoxyphenyl)sulfonyl-4-piperidin-1-ylquinolin-1-ium
CID 2150562
4-[6-methoxy-3-(4-methylphenyl)sulfonylquinolin-1-ium-4-yl]morpholine
CID 2144810
3-(4-chlorophenyl)sulfonyl-6-ethyl-4-pyrrolidin-1-ylquinolin-1-ium
CID 7184575
3-(benzenesulfonyl)-4-(4-benzylpiperazin-4-ium-1-yl)-6-ethylquinolin-1-ium
CID 2138479
6-methoxy-3-(4-methylphenyl)sulfonyl-4-[(3R)-3-methylpiperidin-1-yl]quinolin-1-ium
CID 2150538
3-(4-methylphenyl)sulfonyl-4-(4-methylpiperazin-4-ium-1-yl)quinolin-1-ium
CID 2140977
4-(4-ethylpiperazin-4-ium-1-yl)-6-methyl-3-(4-methylphenyl)sulfonylquinolin-1-ium
CID 2140979
3-(benzenesulfonyl)-6-methoxy-4-[(3S)-3-methylpiperidin-1-yl]quinolin-1-ium
CID 7470603
4-[3-(3,4-dimethylphenyl)sulfonyl-6-ethylquinolin-1-ium-4-yl]morpholine
CID 2151722
[6-methoxy-4-(4-methylpiperazin-4-ium-1-yl)quinolin-1-ium-3-yl]-phenylmethanone
CID 2138340

Frequently Asked Questions

What is the IUPAC name of 3-(4-ethylphenyl)sulfonyl-6-methoxy-4-(4-methylpiperazin-4-ium-1-yl)quinolin-1-ium?
The IUPAC name of 3-(4-ethylphenyl)sulfonyl-6-methoxy-4-(4-methylpiperazin-4-ium-1-yl)quinolin-1-ium (CID 7184485) is 3-(4-ethylphenyl)sulfonyl-6-methoxy-4-(4-methylpiperazin-4-ium-1-yl)quinolin-1-ium.
What is the SMILES notation for 3-(4-ethylphenyl)sulfonyl-6-methoxy-4-(4-methylpiperazin-4-ium-1-yl)quinolin-1-ium?
The canonical SMILES for 3-(4-ethylphenyl)sulfonyl-6-methoxy-4-(4-methylpiperazin-4-ium-1-yl)quinolin-1-ium is CCc1ccc(S(=O)(=O)c2c[nH+]c3ccc(OC)cc3c2N2CC[NH+](C)CC2)cc1.
What is the InChIKey of 3-(4-ethylphenyl)sulfonyl-6-methoxy-4-(4-methylpiperazin-4-ium-1-yl)quinolin-1-ium?
The InChIKey is NSUPWNKZKATWEA-UHFFFAOYSA-P. The full InChI is InChI=1S/C23H27N3O3S/c1-4-17-5-8-19(9-6-17)30(27,28)22-16-24-21-10-7-18(29-3)15-20(21)23(22)26-13-11-25(2)12-14-26/h5-10,15-16H,4,11-14H2,1-3H3/p+2.
What are the key properties of 3-(4-ethylphenyl)sulfonyl-6-methoxy-4-(4-methylpiperazin-4-ium-1-yl)quinolin-1-ium?
3-(4-ethylphenyl)sulfonyl-6-methoxy-4-(4-methylpiperazin-4-ium-1-yl)quinolin-1-ium has a molecular weight of 427.57 g/mol, XLogP of 1.39, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-ethylphenyl)sulfonyl-6-methoxy-4-(4-methylpiperazin-4-ium-1-yl)quinolin-1-ium is sourced from PubChem (CID 7184485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).