3-(benzenesulfonyl)-6-methoxy-4-[(3S)-3-methylpiperidin-1-yl]quinolin-1-ium

C22H25N2O3S+ — CID 7470603

IUPAC3-(benzenesulfonyl)-6-methoxy-4-[(3S)-3-methylpiperidin-1-yl]quinolin-1-ium
SMILESCOc1ccc2[nH+]cc(S(=O)(=O)c3ccccc3)c(N3CCC[C@H](C)C3)c2c1
InChIInChI=1S/C22H24N2O3S/c1-16-7-6-12-24(15-16)22-19-13-17(27-2)10-11-20(19)23-14-21(22)28(25,26)18-8-4-3-5-9-18/h3-5,8-11,13-14,16H,6-7,12,15H2,1-2H3/p+1/t16-/m0/s1
InChIKeyVSQIZZSBFWAXDM-INIZCTEOSA-O
MW397.52 g/mol
LogP3.73
Rot. Bonds4

About 3-(benzenesulfonyl)-6-methoxy-4-[(3S)-3-methylpiperidin-1-yl]quinolin-1-ium

3-(benzenesulfonyl)-6-methoxy-4-[(3S)-3-methylpiperidin-1-yl]quinolin-1-ium (PubChem CID 7470603) has the molecular formula C22H25N2O3S+ and a molecular weight of 397.52 g/mol. Its IUPAC name is 3-(benzenesulfonyl)-6-methoxy-4-[(3S)-3-methylpiperidin-1-yl]quinolin-1-ium.

Molecular Properties

Compound Name3-(benzenesulfonyl)-6-methoxy-4-[(3S)-3-methylpiperidin-1-yl]quinolin-1-ium
PubChem CID7470603
Molecular FormulaC22H25N2O3S+
Molecular Weight397.52 g/mol
Exact Mass397.16
IUPAC Name3-(benzenesulfonyl)-6-methoxy-4-[(3S)-3-methylpiperidin-1-yl]quinolin-1-ium
SMILESCOc1ccc2[nH+]cc(S(=O)(=O)c3ccccc3)c(N3CCC[C@H](C)C3)c2c1
InChIInChI=1S/C22H24N2O3S/c1-16-7-6-12-24(15-16)22-19-13-17(27-2)10-11-20(19)23-14-21(22)28(25,26)18-8-4-3-5-9-18/h3-5,8-11,13-14,16H,6-7,12,15H2,1-2H3/p+1/t16-/m0/s1
InChIKeyVSQIZZSBFWAXDM-INIZCTEOSA-O
XLogP3.73
TPSA60.75 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.52
LogP ≤ 53.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 3-(benzenesulfonyl)-6-methoxy-4-[(3S)-3-methylpiperidin-1-yl]quinolin-1-ium with MolForge

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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
6,7-dimethoxy-3-(4-methylphenyl)sulfonyl-4-[(3S)-3-methylpiperidin-1-yl]quinolin-1-ium
CID 2151507
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
4-[6-methoxy-3-(4-methylphenyl)sulfonylquinolin-1-ium-4-yl]morpholine
CID 2144810
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
3-(benzenesulfonyl)-6-methoxy-N-[(4-methylphenyl)methyl]quinolin-1-ium-4-amine
CID 7184675
3-(benzenesulfonyl)-4-(4-benzylpiperazin-4-ium-1-yl)-6-ethylquinolin-1-ium
CID 2138479
4-(4-benzylpiperazin-1-yl)-6-methyl-3-(4-methylphenyl)sulfonylquinolin-1-ium
CID 2140996
6-methoxy-3-(4-methoxyphenyl)sulfonyl-4-(4-methylpiperidin-1-yl)quinoline
CID 18559573

Frequently Asked Questions

What is the IUPAC name of 3-(benzenesulfonyl)-6-methoxy-4-[(3S)-3-methylpiperidin-1-yl]quinolin-1-ium?
The IUPAC name of 3-(benzenesulfonyl)-6-methoxy-4-[(3S)-3-methylpiperidin-1-yl]quinolin-1-ium (CID 7470603) is 3-(benzenesulfonyl)-6-methoxy-4-[(3S)-3-methylpiperidin-1-yl]quinolin-1-ium.
What is the SMILES notation for 3-(benzenesulfonyl)-6-methoxy-4-[(3S)-3-methylpiperidin-1-yl]quinolin-1-ium?
The canonical SMILES for 3-(benzenesulfonyl)-6-methoxy-4-[(3S)-3-methylpiperidin-1-yl]quinolin-1-ium is COc1ccc2[nH+]cc(S(=O)(=O)c3ccccc3)c(N3CCC[C@H](C)C3)c2c1.
What is the InChIKey of 3-(benzenesulfonyl)-6-methoxy-4-[(3S)-3-methylpiperidin-1-yl]quinolin-1-ium?
The InChIKey is VSQIZZSBFWAXDM-INIZCTEOSA-O. The full InChI is InChI=1S/C22H24N2O3S/c1-16-7-6-12-24(15-16)22-19-13-17(27-2)10-11-20(19)23-14-21(22)28(25,26)18-8-4-3-5-9-18/h3-5,8-11,13-14,16H,6-7,12,15H2,1-2H3/p+1/t16-/m0/s1.
What are the key properties of 3-(benzenesulfonyl)-6-methoxy-4-[(3S)-3-methylpiperidin-1-yl]quinolin-1-ium?
3-(benzenesulfonyl)-6-methoxy-4-[(3S)-3-methylpiperidin-1-yl]quinolin-1-ium has a molecular weight of 397.52 g/mol, XLogP of 3.73, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(benzenesulfonyl)-6-methoxy-4-[(3S)-3-methylpiperidin-1-yl]quinolin-1-ium is sourced from PubChem (CID 7470603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).