3-(benzenesulfonyl)-4-[4-(4-fluorophenyl)piperazin-1-yl]quinolin-1-ium

C25H23FN3O2S+ — CID 2138471

IUPAC3-(benzenesulfonyl)-4-[4-(4-fluorophenyl)piperazin-1-yl]quinolin-1-ium
SMILESO=S(=O)(c1ccccc1)c1c[nH+]c2ccccc2c1N1CCN(c2ccc(F)cc2)CC1
InChIInChI=1S/C25H22FN3O2S/c26-19-10-12-20(13-11-19)28-14-16-29(17-15-28)25-22-8-4-5-9-23(22)27-18-24(25)32(30,31)21-6-2-1-3-7-21/h1-13,18H,14-17H2/p+1
InChIKeyGIHCNFVNYRUVCR-UHFFFAOYSA-O
MW448.54 g/mol
LogP3.95
Rot. Bonds4

About 3-(benzenesulfonyl)-4-[4-(4-fluorophenyl)piperazin-1-yl]quinolin-1-ium

3-(benzenesulfonyl)-4-[4-(4-fluorophenyl)piperazin-1-yl]quinolin-1-ium (PubChem CID 2138471) has the molecular formula C25H23FN3O2S+ and a molecular weight of 448.54 g/mol. Its IUPAC name is 3-(benzenesulfonyl)-4-[4-(4-fluorophenyl)piperazin-1-yl]quinolin-1-ium.

Molecular Properties

Compound Name3-(benzenesulfonyl)-4-[4-(4-fluorophenyl)piperazin-1-yl]quinolin-1-ium
PubChem CID2138471
Molecular FormulaC25H23FN3O2S+
Molecular Weight448.54 g/mol
Exact Mass448.15
IUPAC Name3-(benzenesulfonyl)-4-[4-(4-fluorophenyl)piperazin-1-yl]quinolin-1-ium
SMILESO=S(=O)(c1ccccc1)c1c[nH+]c2ccccc2c1N1CCN(c2ccc(F)cc2)CC1
InChIInChI=1S/C25H22FN3O2S/c26-19-10-12-20(13-11-19)28-14-16-29(17-15-28)25-22-8-4-5-9-23(22)27-18-24(25)32(30,31)21-6-2-1-3-7-21/h1-13,18H,14-17H2/p+1
InChIKeyGIHCNFVNYRUVCR-UHFFFAOYSA-O
XLogP3.95
TPSA54.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.54
LogP ≤ 53.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-(4-benzylpiperazin-1-yl)-3-(4-methylphenyl)sulfonylquinolin-1-ium
CID 2140994
3-(4-methylphenyl)sulfonyl-4-(4-methylpiperazin-4-ium-1-yl)quinolin-1-ium
CID 2140977
1-(benzenesulfonyl)-4-(4-fluorophenyl)piperazine
CID 779709
5-(benzenesulfonyl)-2-[4-(4-fluorophenyl)piperazin-1-yl]pyrimidin-4-amine
CID 91887069
3-(benzenesulfonyl)-4-(4-benzylpiperazin-4-ium-1-yl)-6-ethylquinolin-1-ium
CID 2138479
1-[4-(4-fluorophenyl)sulfonylphenyl]-4-methylpiperazine
CID 141044251
8-(benzenesulfonyl)-9-(4-benzylpiperazin-4-ium-1-yl)-2,3-dihydro-[1,4]dioxino[2,3-g]quinolin-6-ium
CID 2137831
3-(4-chlorophenyl)sulfonyl-4-(4-phenylpiperazin-1-yl)quinoline
CID 18560129
1-(4-fluorophenyl)-4-(4-pyrrolidin-1-ylsulfonylphenyl)piperazine
CID 648905
(3R,4S)-3-(benzenesulfonyl)-4-[4-(4-fluorophenyl)piperazin-1-yl]thiolane 1,1-dioxide
CID 20897766
N-[(1R,2R)-2-[4-(4-fluorophenyl)piperazin-1-yl]cyclohexyl]benzenesulfonamide
CID 94784690
4-[6-methoxy-3-(4-methylphenyl)sulfonylquinolin-1-ium-4-yl]morpholine
CID 2144810

Frequently Asked Questions

What is the IUPAC name of 3-(benzenesulfonyl)-4-[4-(4-fluorophenyl)piperazin-1-yl]quinolin-1-ium?
The IUPAC name of 3-(benzenesulfonyl)-4-[4-(4-fluorophenyl)piperazin-1-yl]quinolin-1-ium (CID 2138471) is 3-(benzenesulfonyl)-4-[4-(4-fluorophenyl)piperazin-1-yl]quinolin-1-ium.
What is the SMILES notation for 3-(benzenesulfonyl)-4-[4-(4-fluorophenyl)piperazin-1-yl]quinolin-1-ium?
The canonical SMILES for 3-(benzenesulfonyl)-4-[4-(4-fluorophenyl)piperazin-1-yl]quinolin-1-ium is O=S(=O)(c1ccccc1)c1c[nH+]c2ccccc2c1N1CCN(c2ccc(F)cc2)CC1.
What is the InChIKey of 3-(benzenesulfonyl)-4-[4-(4-fluorophenyl)piperazin-1-yl]quinolin-1-ium?
The InChIKey is GIHCNFVNYRUVCR-UHFFFAOYSA-O. The full InChI is InChI=1S/C25H22FN3O2S/c26-19-10-12-20(13-11-19)28-14-16-29(17-15-28)25-22-8-4-5-9-23(22)27-18-24(25)32(30,31)21-6-2-1-3-7-21/h1-13,18H,14-17H2/p+1.
What are the key properties of 3-(benzenesulfonyl)-4-[4-(4-fluorophenyl)piperazin-1-yl]quinolin-1-ium?
3-(benzenesulfonyl)-4-[4-(4-fluorophenyl)piperazin-1-yl]quinolin-1-ium has a molecular weight of 448.54 g/mol, XLogP of 3.95, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(benzenesulfonyl)-4-[4-(4-fluorophenyl)piperazin-1-yl]quinolin-1-ium is sourced from PubChem (CID 2138471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).