6-ethoxy-3-(4-methoxyphenyl)sulfonyl-4-piperidin-1-ylquinolin-1-ium

C23H27N2O4S+ — CID 2150562

IUPAC6-ethoxy-3-(4-methoxyphenyl)sulfonyl-4-piperidin-1-ylquinolin-1-ium
SMILESCCOc1ccc2[nH+]cc(S(=O)(=O)c3ccc(OC)cc3)c(N3CCCCC3)c2c1
InChIInChI=1S/C23H26N2O4S/c1-3-29-18-9-12-21-20(15-18)23(25-13-5-4-6-14-25)22(16-24-21)30(26,27)19-10-7-17(28-2)8-11-19/h7-12,15-16H,3-6,13-14H2,1-2H3/p+1
InChIKeyOWYAAMBSHKFCSS-UHFFFAOYSA-O
MW427.55 g/mol
LogP3.88
Rot. Bonds6

About 6-ethoxy-3-(4-methoxyphenyl)sulfonyl-4-piperidin-1-ylquinolin-1-ium

6-ethoxy-3-(4-methoxyphenyl)sulfonyl-4-piperidin-1-ylquinolin-1-ium (PubChem CID 2150562) has the molecular formula C23H27N2O4S+ and a molecular weight of 427.55 g/mol. Its IUPAC name is 6-ethoxy-3-(4-methoxyphenyl)sulfonyl-4-piperidin-1-ylquinolin-1-ium.

Molecular Properties

Compound Name6-ethoxy-3-(4-methoxyphenyl)sulfonyl-4-piperidin-1-ylquinolin-1-ium
PubChem CID2150562
Molecular FormulaC23H27N2O4S+
Molecular Weight427.55 g/mol
Exact Mass427.17
IUPAC Name6-ethoxy-3-(4-methoxyphenyl)sulfonyl-4-piperidin-1-ylquinolin-1-ium
SMILESCCOc1ccc2[nH+]cc(S(=O)(=O)c3ccc(OC)cc3)c(N3CCCCC3)c2c1
InChIInChI=1S/C23H26N2O4S/c1-3-29-18-9-12-21-20(15-18)23(25-13-5-4-6-14-25)22(16-24-21)30(26,27)19-10-7-17(28-2)8-11-19/h7-12,15-16H,3-6,13-14H2,1-2H3/p+1
InChIKeyOWYAAMBSHKFCSS-UHFFFAOYSA-O
XLogP3.88
TPSA69.98 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.55
LogP ≤ 53.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-(4-chlorophenyl)sulfonyl-6-methoxy-4-pyrrolidin-1-ylquinolin-1-ium
CID 2151510
6-ethyl-3-(4-methoxyphenyl)sulfonyl-4-(4-methylpiperidin-1-yl)quinolin-1-ium
CID 7184119
3-(4-ethylphenyl)sulfonyl-6-methoxy-4-(4-methylpiperazin-4-ium-1-yl)quinolin-1-ium
CID 7184485
4-[6-methoxy-3-(4-methylphenyl)sulfonylquinolin-1-ium-4-yl]morpholine
CID 2144810
6-methoxy-3-(4-methylphenyl)sulfonyl-4-[(3R)-3-methylpiperidin-1-yl]quinolin-1-ium
CID 2150538
3-(benzenesulfonyl)-6-methoxy-4-[(3S)-3-methylpiperidin-1-yl]quinolin-1-ium
CID 7470603
3-(4-chlorophenyl)sulfonyl-6-ethyl-4-pyrrolidin-1-ylquinolin-1-ium
CID 7184575
6-ethoxy-3-(4-methoxyphenyl)sulfonyl-4-(3-methylpiperidin-1-yl)quinoline
CID 18559858
4-(4-ethylpiperazin-4-ium-1-yl)-6-methyl-3-(4-methylphenyl)sulfonylquinolin-1-ium
CID 2140979
ethyl (3S)-1-[6-ethoxy-3-(4-methoxyphenyl)sulfonylquinolin-4-yl]piperidine-3-carboxylate
CID 28902423
8-(4-methylphenyl)sulfonyl-9-piperidin-1-yl-2,3-dihydro-[1,4]dioxino[2,3-g]quinolin-6-ium
CID 2141105
1-(4-ethoxyphenyl)sulfonyl-4-methoxybenzene
CID 59120135

Frequently Asked Questions

What is the IUPAC name of 6-ethoxy-3-(4-methoxyphenyl)sulfonyl-4-piperidin-1-ylquinolin-1-ium?
The IUPAC name of 6-ethoxy-3-(4-methoxyphenyl)sulfonyl-4-piperidin-1-ylquinolin-1-ium (CID 2150562) is 6-ethoxy-3-(4-methoxyphenyl)sulfonyl-4-piperidin-1-ylquinolin-1-ium.
What is the SMILES notation for 6-ethoxy-3-(4-methoxyphenyl)sulfonyl-4-piperidin-1-ylquinolin-1-ium?
The canonical SMILES for 6-ethoxy-3-(4-methoxyphenyl)sulfonyl-4-piperidin-1-ylquinolin-1-ium is CCOc1ccc2[nH+]cc(S(=O)(=O)c3ccc(OC)cc3)c(N3CCCCC3)c2c1.
What is the InChIKey of 6-ethoxy-3-(4-methoxyphenyl)sulfonyl-4-piperidin-1-ylquinolin-1-ium?
The InChIKey is OWYAAMBSHKFCSS-UHFFFAOYSA-O. The full InChI is InChI=1S/C23H26N2O4S/c1-3-29-18-9-12-21-20(15-18)23(25-13-5-4-6-14-25)22(16-24-21)30(26,27)19-10-7-17(28-2)8-11-19/h7-12,15-16H,3-6,13-14H2,1-2H3/p+1.
What are the key properties of 6-ethoxy-3-(4-methoxyphenyl)sulfonyl-4-piperidin-1-ylquinolin-1-ium?
6-ethoxy-3-(4-methoxyphenyl)sulfonyl-4-piperidin-1-ylquinolin-1-ium has a molecular weight of 427.55 g/mol, XLogP of 3.88, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-ethoxy-3-(4-methoxyphenyl)sulfonyl-4-piperidin-1-ylquinolin-1-ium is sourced from PubChem (CID 2150562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).