4-[3-(3,4-dimethylphenyl)sulfonyl-6-ethylquinolin-1-ium-4-yl]morpholine

C23H27N2O3S+ — CID 2151722

IUPAC4-[3-(3,4-dimethylphenyl)sulfonyl-6-ethylquinolin-1-ium-4-yl]morpholine
SMILESCCc1ccc2[nH+]cc(S(=O)(=O)c3ccc(C)c(C)c3)c(N3CCOCC3)c2c1
InChIInChI=1S/C23H26N2O3S/c1-4-18-6-8-21-20(14-18)23(25-9-11-28-12-10-25)22(15-24-21)29(26,27)19-7-5-16(2)17(3)13-19/h5-8,13-15H,4,9-12H2,1-3H3/p+1
InChIKeyRYGMIACNQFRSLZ-UHFFFAOYSA-O
MW411.55 g/mol
LogP3.50
Rot. Bonds4

About 4-[3-(3,4-dimethylphenyl)sulfonyl-6-ethylquinolin-1-ium-4-yl]morpholine

4-[3-(3,4-dimethylphenyl)sulfonyl-6-ethylquinolin-1-ium-4-yl]morpholine (PubChem CID 2151722) has the molecular formula C23H27N2O3S+ and a molecular weight of 411.55 g/mol. Its IUPAC name is 4-[3-(3,4-dimethylphenyl)sulfonyl-6-ethylquinolin-1-ium-4-yl]morpholine.

Molecular Properties

Compound Name4-[3-(3,4-dimethylphenyl)sulfonyl-6-ethylquinolin-1-ium-4-yl]morpholine
PubChem CID2151722
Molecular FormulaC23H27N2O3S+
Molecular Weight411.55 g/mol
Exact Mass411.17
IUPAC Name4-[3-(3,4-dimethylphenyl)sulfonyl-6-ethylquinolin-1-ium-4-yl]morpholine
SMILESCCc1ccc2[nH+]cc(S(=O)(=O)c3ccc(C)c(C)c3)c(N3CCOCC3)c2c1
InChIInChI=1S/C23H26N2O3S/c1-4-18-6-8-21-20(14-18)23(25-9-11-28-12-10-25)22(15-24-21)29(26,27)19-7-5-16(2)17(3)13-19/h5-8,13-15H,4,9-12H2,1-3H3/p+1
InChIKeyRYGMIACNQFRSLZ-UHFFFAOYSA-O
XLogP3.50
TPSA60.75 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.55
LogP ≤ 53.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

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
6-ethyl-3-(4-methoxyphenyl)sulfonyl-4-(4-methylpiperidin-1-yl)quinolin-1-ium
CID 7184119
3-(benzenesulfonyl)-4-(4-benzylpiperazin-4-ium-1-yl)-6-ethylquinolin-1-ium
CID 2138479
4-[6-ethyl-3-(4-methylphenyl)sulfonylquinolin-4-yl]morpholine
CID 20882596
3-(3,4-dimethylphenyl)sulfonyl-6-ethyl-4-(4-ethylpiperazin-1-yl)quinoline
CID 16807334
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
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-methoxy-4-pyrrolidin-1-ylquinolin-1-ium
CID 2151510
4-(4-benzylpiperazin-1-yl)-3-(4-methylphenyl)sulfonylquinolin-1-ium
CID 2140994
1-(3,4-dimethylphenyl)sulfonyl-4-(4-ethylphenyl)piperazine
CID 113075942

Frequently Asked Questions

What is the IUPAC name of 4-[3-(3,4-dimethylphenyl)sulfonyl-6-ethylquinolin-1-ium-4-yl]morpholine?
The IUPAC name of 4-[3-(3,4-dimethylphenyl)sulfonyl-6-ethylquinolin-1-ium-4-yl]morpholine (CID 2151722) is 4-[3-(3,4-dimethylphenyl)sulfonyl-6-ethylquinolin-1-ium-4-yl]morpholine.
What is the SMILES notation for 4-[3-(3,4-dimethylphenyl)sulfonyl-6-ethylquinolin-1-ium-4-yl]morpholine?
The canonical SMILES for 4-[3-(3,4-dimethylphenyl)sulfonyl-6-ethylquinolin-1-ium-4-yl]morpholine is CCc1ccc2[nH+]cc(S(=O)(=O)c3ccc(C)c(C)c3)c(N3CCOCC3)c2c1.
What is the InChIKey of 4-[3-(3,4-dimethylphenyl)sulfonyl-6-ethylquinolin-1-ium-4-yl]morpholine?
The InChIKey is RYGMIACNQFRSLZ-UHFFFAOYSA-O. The full InChI is InChI=1S/C23H26N2O3S/c1-4-18-6-8-21-20(14-18)23(25-9-11-28-12-10-25)22(15-24-21)29(26,27)19-7-5-16(2)17(3)13-19/h5-8,13-15H,4,9-12H2,1-3H3/p+1.
What are the key properties of 4-[3-(3,4-dimethylphenyl)sulfonyl-6-ethylquinolin-1-ium-4-yl]morpholine?
4-[3-(3,4-dimethylphenyl)sulfonyl-6-ethylquinolin-1-ium-4-yl]morpholine has a molecular weight of 411.55 g/mol, XLogP of 3.50, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(3,4-dimethylphenyl)sulfonyl-6-ethylquinolin-1-ium-4-yl]morpholine is sourced from PubChem (CID 2151722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).