6-methoxy-3-(4-methylphenyl)sulfonyl-4-[(3R)-3-methylpiperidin-1-yl]quinolin-1-ium

C23H27N2O3S+ — CID 2150538

IUPAC6-methoxy-3-(4-methylphenyl)sulfonyl-4-[(3R)-3-methylpiperidin-1-yl]quinolin-1-ium
SMILESCOc1ccc2[nH+]cc(S(=O)(=O)c3ccc(C)cc3)c(N3CCC[C@@H](C)C3)c2c1
InChIInChI=1S/C23H26N2O3S/c1-16-6-9-19(10-7-16)29(26,27)22-14-24-21-11-8-18(28-3)13-20(21)23(22)25-12-4-5-17(2)15-25/h6-11,13-14,17H,4-5,12,15H2,1-3H3/p+1/t17-/m1/s1
InChIKeyBURXHQCKGIOXRQ-QGZVFWFLSA-O
MW411.55 g/mol
LogP4.04
Rot. Bonds4

About 6-methoxy-3-(4-methylphenyl)sulfonyl-4-[(3R)-3-methylpiperidin-1-yl]quinolin-1-ium

6-methoxy-3-(4-methylphenyl)sulfonyl-4-[(3R)-3-methylpiperidin-1-yl]quinolin-1-ium (PubChem CID 2150538) has the molecular formula C23H27N2O3S+ and a molecular weight of 411.55 g/mol. Its IUPAC name is 6-methoxy-3-(4-methylphenyl)sulfonyl-4-[(3R)-3-methylpiperidin-1-yl]quinolin-1-ium.

Molecular Properties

Compound Name6-methoxy-3-(4-methylphenyl)sulfonyl-4-[(3R)-3-methylpiperidin-1-yl]quinolin-1-ium
PubChem CID2150538
Molecular FormulaC23H27N2O3S+
Molecular Weight411.55 g/mol
Exact Mass411.17
IUPAC Name6-methoxy-3-(4-methylphenyl)sulfonyl-4-[(3R)-3-methylpiperidin-1-yl]quinolin-1-ium
SMILESCOc1ccc2[nH+]cc(S(=O)(=O)c3ccc(C)cc3)c(N3CCC[C@@H](C)C3)c2c1
InChIInChI=1S/C23H26N2O3S/c1-16-6-9-19(10-7-16)29(26,27)22-14-24-21-11-8-18(28-3)13-20(21)23(22)25-12-4-5-17(2)15-25/h6-11,13-14,17H,4-5,12,15H2,1-3H3/p+1/t17-/m1/s1
InChIKeyBURXHQCKGIOXRQ-QGZVFWFLSA-O
XLogP4.04
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 ≤ 54.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 6-methoxy-3-(4-methylphenyl)sulfonyl-4-[(3R)-3-methylpiperidin-1-yl]quinolin-1-ium with MolForge

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Related Compounds

3-(benzenesulfonyl)-6-methoxy-4-[(3S)-3-methylpiperidin-1-yl]quinolin-1-ium
CID 7470603
6,7-dimethoxy-3-(4-methylphenyl)sulfonyl-4-[(3S)-3-methylpiperidin-1-yl]quinolin-1-ium
CID 2151507
4-[6-methoxy-3-(4-methylphenyl)sulfonylquinolin-1-ium-4-yl]morpholine
CID 2144810
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
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
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
8-(4-methylphenyl)sulfonyl-9-piperidin-1-yl-2,3-dihydro-[1,4]dioxino[2,3-g]quinolin-6-ium
CID 2141105
4-(4-benzylpiperazin-1-yl)-6-methyl-3-(4-methylphenyl)sulfonylquinolin-1-ium
CID 2140996
3-(benzenesulfonyl)-6-methoxy-N-[(4-methylphenyl)methyl]quinolin-1-ium-4-amine
CID 7184675

Frequently Asked Questions

What is the IUPAC name of 6-methoxy-3-(4-methylphenyl)sulfonyl-4-[(3R)-3-methylpiperidin-1-yl]quinolin-1-ium?
The IUPAC name of 6-methoxy-3-(4-methylphenyl)sulfonyl-4-[(3R)-3-methylpiperidin-1-yl]quinolin-1-ium (CID 2150538) is 6-methoxy-3-(4-methylphenyl)sulfonyl-4-[(3R)-3-methylpiperidin-1-yl]quinolin-1-ium.
What is the SMILES notation for 6-methoxy-3-(4-methylphenyl)sulfonyl-4-[(3R)-3-methylpiperidin-1-yl]quinolin-1-ium?
The canonical SMILES for 6-methoxy-3-(4-methylphenyl)sulfonyl-4-[(3R)-3-methylpiperidin-1-yl]quinolin-1-ium is COc1ccc2[nH+]cc(S(=O)(=O)c3ccc(C)cc3)c(N3CCC[C@@H](C)C3)c2c1.
What is the InChIKey of 6-methoxy-3-(4-methylphenyl)sulfonyl-4-[(3R)-3-methylpiperidin-1-yl]quinolin-1-ium?
The InChIKey is BURXHQCKGIOXRQ-QGZVFWFLSA-O. The full InChI is InChI=1S/C23H26N2O3S/c1-16-6-9-19(10-7-16)29(26,27)22-14-24-21-11-8-18(28-3)13-20(21)23(22)25-12-4-5-17(2)15-25/h6-11,13-14,17H,4-5,12,15H2,1-3H3/p+1/t17-/m1/s1.
What are the key properties of 6-methoxy-3-(4-methylphenyl)sulfonyl-4-[(3R)-3-methylpiperidin-1-yl]quinolin-1-ium?
6-methoxy-3-(4-methylphenyl)sulfonyl-4-[(3R)-3-methylpiperidin-1-yl]quinolin-1-ium has a molecular weight of 411.55 g/mol, XLogP of 4.04, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methoxy-3-(4-methylphenyl)sulfonyl-4-[(3R)-3-methylpiperidin-1-yl]quinolin-1-ium is sourced from PubChem (CID 2150538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).