3-(4-chlorophenyl)sulfonyl-6-methoxy-4-pyrrolidin-1-ylquinolin-1-ium

C20H20ClN2O3S+ — CID 2151510

IUPAC3-(4-chlorophenyl)sulfonyl-6-methoxy-4-pyrrolidin-1-ylquinolin-1-ium
SMILESCOc1ccc2[nH+]cc(S(=O)(=O)c3ccc(Cl)cc3)c(N3CCCC3)c2c1
InChIInChI=1S/C20H19ClN2O3S/c1-26-15-6-9-18-17(12-15)20(23-10-2-3-11-23)19(13-22-18)27(24,25)16-7-4-14(21)5-8-16/h4-9,12-13H,2-3,10-11H2,1H3/p+1
InChIKeyHSFDSUGRKVUXAZ-UHFFFAOYSA-O
MW403.91 g/mol
LogP3.75
Rot. Bonds4

About 3-(4-chlorophenyl)sulfonyl-6-methoxy-4-pyrrolidin-1-ylquinolin-1-ium

3-(4-chlorophenyl)sulfonyl-6-methoxy-4-pyrrolidin-1-ylquinolin-1-ium (PubChem CID 2151510) has the molecular formula C20H20ClN2O3S+ and a molecular weight of 403.91 g/mol. Its IUPAC name is 3-(4-chlorophenyl)sulfonyl-6-methoxy-4-pyrrolidin-1-ylquinolin-1-ium.

Molecular Properties

Compound Name3-(4-chlorophenyl)sulfonyl-6-methoxy-4-pyrrolidin-1-ylquinolin-1-ium
PubChem CID2151510
Molecular FormulaC20H20ClN2O3S+
Molecular Weight403.91 g/mol
Exact Mass403.09
IUPAC Name3-(4-chlorophenyl)sulfonyl-6-methoxy-4-pyrrolidin-1-ylquinolin-1-ium
SMILESCOc1ccc2[nH+]cc(S(=O)(=O)c3ccc(Cl)cc3)c(N3CCCC3)c2c1
InChIInChI=1S/C20H19ClN2O3S/c1-26-15-6-9-18-17(12-15)20(23-10-2-3-11-23)19(13-22-18)27(24,25)16-7-4-14(21)5-8-16/h4-9,12-13H,2-3,10-11H2,1H3/p+1
InChIKeyHSFDSUGRKVUXAZ-UHFFFAOYSA-O
XLogP3.75
TPSA60.75 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.91
LogP ≤ 53.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

6-ethoxy-3-(4-methoxyphenyl)sulfonyl-4-piperidin-1-ylquinolin-1-ium
CID 2150562
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-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-ethylphenyl)sulfonyl-6-methoxy-4-(4-methylpiperazin-4-ium-1-yl)quinolin-1-ium
CID 7184485
6-ethyl-3-(4-methoxyphenyl)sulfonyl-4-(4-methylpiperidin-1-yl)quinolin-1-ium
CID 7184119
2-chloro-6-methoxy-4-pyrrolidin-1-ylquinolin-1-ium-3-carbaldehyde
CID 7450686
6,7-dimethoxy-3-(4-methylphenyl)sulfonyl-4-[(3S)-3-methylpiperidin-1-yl]quinolin-1-ium
CID 2151507
4-(azepan-1-yl)-3-(4-chlorophenyl)sulfonyl-6,7-dimethoxyquinoline
CID 18559569
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

Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)sulfonyl-6-methoxy-4-pyrrolidin-1-ylquinolin-1-ium?
The IUPAC name of 3-(4-chlorophenyl)sulfonyl-6-methoxy-4-pyrrolidin-1-ylquinolin-1-ium (CID 2151510) is 3-(4-chlorophenyl)sulfonyl-6-methoxy-4-pyrrolidin-1-ylquinolin-1-ium.
What is the SMILES notation for 3-(4-chlorophenyl)sulfonyl-6-methoxy-4-pyrrolidin-1-ylquinolin-1-ium?
The canonical SMILES for 3-(4-chlorophenyl)sulfonyl-6-methoxy-4-pyrrolidin-1-ylquinolin-1-ium is COc1ccc2[nH+]cc(S(=O)(=O)c3ccc(Cl)cc3)c(N3CCCC3)c2c1.
What is the InChIKey of 3-(4-chlorophenyl)sulfonyl-6-methoxy-4-pyrrolidin-1-ylquinolin-1-ium?
The InChIKey is HSFDSUGRKVUXAZ-UHFFFAOYSA-O. The full InChI is InChI=1S/C20H19ClN2O3S/c1-26-15-6-9-18-17(12-15)20(23-10-2-3-11-23)19(13-22-18)27(24,25)16-7-4-14(21)5-8-16/h4-9,12-13H,2-3,10-11H2,1H3/p+1.
What are the key properties of 3-(4-chlorophenyl)sulfonyl-6-methoxy-4-pyrrolidin-1-ylquinolin-1-ium?
3-(4-chlorophenyl)sulfonyl-6-methoxy-4-pyrrolidin-1-ylquinolin-1-ium has a molecular weight of 403.91 g/mol, XLogP of 3.75, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenyl)sulfonyl-6-methoxy-4-pyrrolidin-1-ylquinolin-1-ium is sourced from PubChem (CID 2151510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).