1-[4-(4-quinolin-1-ium-2-ylpiperazin-1-yl)sulfonylphenyl]ethanone

C21H22N3O3S+ — CID 9196056

IUPAC1-[4-(4-quinolin-1-ium-2-ylpiperazin-1-yl)sulfonylphenyl]ethanone
SMILESCC(=O)c1ccc(S(=O)(=O)N2CCN(c3ccc4ccccc4[nH+]3)CC2)cc1
InChIInChI=1S/C21H21N3O3S/c1-16(25)17-6-9-19(10-7-17)28(26,27)24-14-12-23(13-15-24)21-11-8-18-4-2-3-5-20(18)22-21/h2-11H,12-15H2,1H3/p+1
InChIKeyMHCJEKSWHROIPY-UHFFFAOYSA-O
MW396.49 g/mol
LogP2.37
Rot. Bonds4

About 1-[4-(4-quinolin-1-ium-2-ylpiperazin-1-yl)sulfonylphenyl]ethanone

1-[4-(4-quinolin-1-ium-2-ylpiperazin-1-yl)sulfonylphenyl]ethanone (PubChem CID 9196056) has the molecular formula C21H22N3O3S+ and a molecular weight of 396.49 g/mol. Its IUPAC name is 1-[4-(4-quinolin-1-ium-2-ylpiperazin-1-yl)sulfonylphenyl]ethanone.

Molecular Properties

Compound Name1-[4-(4-quinolin-1-ium-2-ylpiperazin-1-yl)sulfonylphenyl]ethanone
PubChem CID9196056
Molecular FormulaC21H22N3O3S+
Molecular Weight396.49 g/mol
Exact Mass396.14
IUPAC Name1-[4-(4-quinolin-1-ium-2-ylpiperazin-1-yl)sulfonylphenyl]ethanone
SMILESCC(=O)c1ccc(S(=O)(=O)N2CCN(c3ccc4ccccc4[nH+]3)CC2)cc1
InChIInChI=1S/C21H21N3O3S/c1-16(25)17-6-9-19(10-7-17)28(26,27)24-14-12-23(13-15-24)21-11-8-18-4-2-3-5-20(18)22-21/h2-11H,12-15H2,1H3/p+1
InChIKeyMHCJEKSWHROIPY-UHFFFAOYSA-O
XLogP2.37
TPSA71.83 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.49
LogP ≤ 52.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-quinolin-1-ium-2-ylpiperazin-1-yl)sulfonylphenyl]ethanone?
The IUPAC name of 1-[4-(4-quinolin-1-ium-2-ylpiperazin-1-yl)sulfonylphenyl]ethanone (CID 9196056) is 1-[4-(4-quinolin-1-ium-2-ylpiperazin-1-yl)sulfonylphenyl]ethanone.
What is the SMILES notation for 1-[4-(4-quinolin-1-ium-2-ylpiperazin-1-yl)sulfonylphenyl]ethanone?
The canonical SMILES for 1-[4-(4-quinolin-1-ium-2-ylpiperazin-1-yl)sulfonylphenyl]ethanone is CC(=O)c1ccc(S(=O)(=O)N2CCN(c3ccc4ccccc4[nH+]3)CC2)cc1.
What is the InChIKey of 1-[4-(4-quinolin-1-ium-2-ylpiperazin-1-yl)sulfonylphenyl]ethanone?
The InChIKey is MHCJEKSWHROIPY-UHFFFAOYSA-O. The full InChI is InChI=1S/C21H21N3O3S/c1-16(25)17-6-9-19(10-7-17)28(26,27)24-14-12-23(13-15-24)21-11-8-18-4-2-3-5-20(18)22-21/h2-11H,12-15H2,1H3/p+1.
What are the key properties of 1-[4-(4-quinolin-1-ium-2-ylpiperazin-1-yl)sulfonylphenyl]ethanone?
1-[4-(4-quinolin-1-ium-2-ylpiperazin-1-yl)sulfonylphenyl]ethanone has a molecular weight of 396.49 g/mol, XLogP of 2.37, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-quinolin-1-ium-2-ylpiperazin-1-yl)sulfonylphenyl]ethanone is sourced from PubChem (CID 9196056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).