4-[6-methoxy-3-(4-methylphenyl)sulfonylquinolin-1-ium-4-yl]morpholine

C21H23N2O4S+ — CID 2144810

IUPAC4-[6-methoxy-3-(4-methylphenyl)sulfonylquinolin-1-ium-4-yl]morpholine
SMILESCOc1ccc2[nH+]cc(S(=O)(=O)c3ccc(C)cc3)c(N3CCOCC3)c2c1
InChIInChI=1S/C21H22N2O4S/c1-15-3-6-17(7-4-15)28(24,25)20-14-22-19-8-5-16(26-2)13-18(19)21(20)23-9-11-27-12-10-23/h3-8,13-14H,9-12H2,1-2H3/p+1
InChIKeyNSTAYTILQPOVTA-UHFFFAOYSA-O
MW399.49 g/mol
LogP2.64
Rot. Bonds4

About 4-[6-methoxy-3-(4-methylphenyl)sulfonylquinolin-1-ium-4-yl]morpholine

4-[6-methoxy-3-(4-methylphenyl)sulfonylquinolin-1-ium-4-yl]morpholine (PubChem CID 2144810) has the molecular formula C21H23N2O4S+ and a molecular weight of 399.49 g/mol. Its IUPAC name is 4-[6-methoxy-3-(4-methylphenyl)sulfonylquinolin-1-ium-4-yl]morpholine.

Molecular Properties

Compound Name4-[6-methoxy-3-(4-methylphenyl)sulfonylquinolin-1-ium-4-yl]morpholine
PubChem CID2144810
Molecular FormulaC21H23N2O4S+
Molecular Weight399.49 g/mol
Exact Mass399.14
IUPAC Name4-[6-methoxy-3-(4-methylphenyl)sulfonylquinolin-1-ium-4-yl]morpholine
SMILESCOc1ccc2[nH+]cc(S(=O)(=O)c3ccc(C)cc3)c(N3CCOCC3)c2c1
InChIInChI=1S/C21H22N2O4S/c1-15-3-6-17(7-4-15)28(24,25)20-14-22-19-8-5-16(26-2)13-18(19)21(20)23-9-11-27-12-10-23/h3-8,13-14H,9-12H2,1-2H3/p+1
InChIKeyNSTAYTILQPOVTA-UHFFFAOYSA-O
XLogP2.64
TPSA69.98 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.49
LogP ≤ 52.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

6-methoxy-3-(4-methylphenyl)sulfonyl-4-[(3R)-3-methylpiperidin-1-yl]quinolin-1-ium
CID 2150538
3-(4-chlorophenyl)sulfonyl-6-methoxy-4-pyrrolidin-1-ylquinolin-1-ium
CID 2151510
3-(4-ethylphenyl)sulfonyl-6-methoxy-4-(4-methylpiperazin-4-ium-1-yl)quinolin-1-ium
CID 7184485
6-ethoxy-3-(4-methoxyphenyl)sulfonyl-4-piperidin-1-ylquinolin-1-ium
CID 2150562
4-[3-(3,4-dimethylphenyl)sulfonyl-6-ethylquinolin-1-ium-4-yl]morpholine
CID 2151722
8-(4-methylphenyl)sulfonyl-9-piperidin-1-yl-2,3-dihydro-[1,4]dioxino[2,3-g]quinolin-6-ium
CID 2141105
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
6-ethyl-3-(4-methoxyphenyl)sulfonyl-4-(4-methylpiperidin-1-yl)quinolin-1-ium
CID 7184119
3-(benzenesulfonyl)-6-methoxy-N-[(4-methylphenyl)methyl]quinolin-1-ium-4-amine
CID 7184675
3-(4-methylphenyl)sulfonyl-4-(4-methylpiperazin-4-ium-1-yl)quinolin-1-ium
CID 2140977
6,7-dimethoxy-3-(4-methylphenyl)sulfonyl-4-[(3S)-3-methylpiperidin-1-yl]quinolin-1-ium
CID 2151507

Frequently Asked Questions

What is the IUPAC name of 4-[6-methoxy-3-(4-methylphenyl)sulfonylquinolin-1-ium-4-yl]morpholine?
The IUPAC name of 4-[6-methoxy-3-(4-methylphenyl)sulfonylquinolin-1-ium-4-yl]morpholine (CID 2144810) is 4-[6-methoxy-3-(4-methylphenyl)sulfonylquinolin-1-ium-4-yl]morpholine.
What is the SMILES notation for 4-[6-methoxy-3-(4-methylphenyl)sulfonylquinolin-1-ium-4-yl]morpholine?
The canonical SMILES for 4-[6-methoxy-3-(4-methylphenyl)sulfonylquinolin-1-ium-4-yl]morpholine is COc1ccc2[nH+]cc(S(=O)(=O)c3ccc(C)cc3)c(N3CCOCC3)c2c1.
What is the InChIKey of 4-[6-methoxy-3-(4-methylphenyl)sulfonylquinolin-1-ium-4-yl]morpholine?
The InChIKey is NSTAYTILQPOVTA-UHFFFAOYSA-O. The full InChI is InChI=1S/C21H22N2O4S/c1-15-3-6-17(7-4-15)28(24,25)20-14-22-19-8-5-16(26-2)13-18(19)21(20)23-9-11-27-12-10-23/h3-8,13-14H,9-12H2,1-2H3/p+1.
What are the key properties of 4-[6-methoxy-3-(4-methylphenyl)sulfonylquinolin-1-ium-4-yl]morpholine?
4-[6-methoxy-3-(4-methylphenyl)sulfonylquinolin-1-ium-4-yl]morpholine has a molecular weight of 399.49 g/mol, XLogP of 2.64, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-methoxy-3-(4-methylphenyl)sulfonylquinolin-1-ium-4-yl]morpholine is sourced from PubChem (CID 2144810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).