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

C21H22ClN2O2S+ — CID 7184575

IUPAC3-(4-chlorophenyl)sulfonyl-6-ethyl-4-pyrrolidin-1-ylquinolin-1-ium
SMILESCCc1ccc2[nH+]cc(S(=O)(=O)c3ccc(Cl)cc3)c(N3CCCC3)c2c1
InChIInChI=1S/C21H21ClN2O2S/c1-2-15-5-10-19-18(13-15)21(24-11-3-4-12-24)20(14-23-19)27(25,26)17-8-6-16(22)7-9-17/h5-10,13-14H,2-4,11-12H2,1H3/p+1
InChIKeyDOUJRGHKWPCOSF-UHFFFAOYSA-O
MW401.94 g/mol
LogP4.30
Rot. Bonds4

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

3-(4-chlorophenyl)sulfonyl-6-ethyl-4-pyrrolidin-1-ylquinolin-1-ium (PubChem CID 7184575) has the molecular formula C21H22ClN2O2S+ and a molecular weight of 401.94 g/mol. Its IUPAC name is 3-(4-chlorophenyl)sulfonyl-6-ethyl-4-pyrrolidin-1-ylquinolin-1-ium.

Molecular Properties

Compound Name3-(4-chlorophenyl)sulfonyl-6-ethyl-4-pyrrolidin-1-ylquinolin-1-ium
PubChem CID7184575
Molecular FormulaC21H22ClN2O2S+
Molecular Weight401.94 g/mol
Exact Mass401.11
IUPAC Name3-(4-chlorophenyl)sulfonyl-6-ethyl-4-pyrrolidin-1-ylquinolin-1-ium
SMILESCCc1ccc2[nH+]cc(S(=O)(=O)c3ccc(Cl)cc3)c(N3CCCC3)c2c1
InChIInChI=1S/C21H21ClN2O2S/c1-2-15-5-10-19-18(13-15)21(24-11-3-4-12-24)20(14-23-19)27(25,26)17-8-6-16(22)7-9-17/h5-10,13-14H,2-4,11-12H2,1H3/p+1
InChIKeyDOUJRGHKWPCOSF-UHFFFAOYSA-O
XLogP4.30
TPSA51.52 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.94
LogP ≤ 54.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3-(4-chlorophenyl)sulfonyl-6-methoxy-4-pyrrolidin-1-ylquinolin-1-ium
CID 2151510
6-ethyl-3-(4-methoxyphenyl)sulfonyl-4-(4-methylpiperidin-1-yl)quinolin-1-ium
CID 7184119
4-[3-(3,4-dimethylphenyl)sulfonyl-6-ethylquinolin-1-ium-4-yl]morpholine
CID 2151722
3-(benzenesulfonyl)-4-(4-benzylpiperazin-4-ium-1-yl)-6-ethylquinolin-1-ium
CID 2138479
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-(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
4-(4-benzylpiperazin-1-yl)-3-(4-methylphenyl)sulfonylquinolin-1-ium
CID 2140994
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

Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)sulfonyl-6-ethyl-4-pyrrolidin-1-ylquinolin-1-ium?
The IUPAC name of 3-(4-chlorophenyl)sulfonyl-6-ethyl-4-pyrrolidin-1-ylquinolin-1-ium (CID 7184575) is 3-(4-chlorophenyl)sulfonyl-6-ethyl-4-pyrrolidin-1-ylquinolin-1-ium.
What is the SMILES notation for 3-(4-chlorophenyl)sulfonyl-6-ethyl-4-pyrrolidin-1-ylquinolin-1-ium?
The canonical SMILES for 3-(4-chlorophenyl)sulfonyl-6-ethyl-4-pyrrolidin-1-ylquinolin-1-ium is CCc1ccc2[nH+]cc(S(=O)(=O)c3ccc(Cl)cc3)c(N3CCCC3)c2c1.
What is the InChIKey of 3-(4-chlorophenyl)sulfonyl-6-ethyl-4-pyrrolidin-1-ylquinolin-1-ium?
The InChIKey is DOUJRGHKWPCOSF-UHFFFAOYSA-O. The full InChI is InChI=1S/C21H21ClN2O2S/c1-2-15-5-10-19-18(13-15)21(24-11-3-4-12-24)20(14-23-19)27(25,26)17-8-6-16(22)7-9-17/h5-10,13-14H,2-4,11-12H2,1H3/p+1.
What are the key properties of 3-(4-chlorophenyl)sulfonyl-6-ethyl-4-pyrrolidin-1-ylquinolin-1-ium?
3-(4-chlorophenyl)sulfonyl-6-ethyl-4-pyrrolidin-1-ylquinolin-1-ium has a molecular weight of 401.94 g/mol, XLogP of 4.30, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenyl)sulfonyl-6-ethyl-4-pyrrolidin-1-ylquinolin-1-ium is sourced from PubChem (CID 7184575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).