(E)-1-[4-(4-acetylphenyl)sulfonylpiperazin-1-yl]-3-quinolin-2-ylprop-2-en-1-one

C24H23N3O4S — CID 2440581

IUPAC(E)-1-[4-(4-acetylphenyl)sulfonylpiperazin-1-yl]-3-quinolin-2-ylprop-2-en-1-one
SMILESCC(=O)c1ccc(S(=O)(=O)N2CCN(C(=O)/C=C/c3ccc4ccccc4n3)CC2)cc1
InChIInChI=1S/C24H23N3O4S/c1-18(28)19-7-11-22(12-8-19)32(30,31)27-16-14-26(15-17-27)24(29)13-10-21-9-6-20-4-2-3-5-23(20)25-21/h2-13H,14-17H2,1H3/b13-10+
InChIKeyQZOSMYUESUBGRT-JLHYYAGUSA-N
MW449.53 g/mol
LogP2.98
Rot. Bonds5

About (E)-1-[4-(4-acetylphenyl)sulfonylpiperazin-1-yl]-3-quinolin-2-ylprop-2-en-1-one

(E)-1-[4-(4-acetylphenyl)sulfonylpiperazin-1-yl]-3-quinolin-2-ylprop-2-en-1-one (PubChem CID 2440581) has the molecular formula C24H23N3O4S and a molecular weight of 449.53 g/mol. Its IUPAC name is (E)-1-[4-(4-acetylphenyl)sulfonylpiperazin-1-yl]-3-quinolin-2-ylprop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-[4-(4-acetylphenyl)sulfonylpiperazin-1-yl]-3-quinolin-2-ylprop-2-en-1-one
PubChem CID2440581
Molecular FormulaC24H23N3O4S
Molecular Weight449.53 g/mol
Exact Mass449.14
IUPAC Name(E)-1-[4-(4-acetylphenyl)sulfonylpiperazin-1-yl]-3-quinolin-2-ylprop-2-en-1-one
SMILESCC(=O)c1ccc(S(=O)(=O)N2CCN(C(=O)/C=C/c3ccc4ccccc4n3)CC2)cc1
InChIInChI=1S/C24H23N3O4S/c1-18(28)19-7-11-22(12-8-19)32(30,31)27-16-14-26(15-17-27)24(29)13-10-21-9-6-20-4-2-3-5-23(20)25-21/h2-13H,14-17H2,1H3/b13-10+
InChIKeyQZOSMYUESUBGRT-JLHYYAGUSA-N
XLogP2.98
TPSA87.65 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.53
LogP ≤ 52.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

[2-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] (E)-3-quinolin-2-ylprop-2-enoate
CID 2535423
(E)-1-[4-(4-acetylphenyl)sulfonylpiperazin-1-yl]-3-(5-methylfuran-2-yl)prop-2-en-1-one
CID 26072627
(E)-1-[4-(4-acetylphenyl)sulfonylpiperazin-1-yl]-3-[5-(2-fluorophenyl)thiophen-2-yl]prop-2-en-1-one
CID 36706693
1-[4-(4-acetylphenyl)sulfonylpiperazin-1-yl]-3-naphthalen-2-ylpropan-1-one
CID 52687597
(E)-1-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-3-naphthalen-1-ylprop-2-en-1-one
CID 24616169
1-[4-[4-(1H-indole-2-carbonyl)piperazin-1-yl]sulfonylphenyl]ethanone
CID 9188693
(E)-3-(5-methylfuran-2-yl)-1-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)prop-2-en-1-one
CID 2471355
1-[4-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]sulfonylphenyl]ethanone
CID 4844704
1-[4-(4-quinolin-1-ium-2-ylpiperazin-1-yl)sulfonylphenyl]ethanone
CID 9196056
(E)-3-(2-chloroimidazo[1,2-a]pyridin-3-yl)-1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]prop-2-en-1-one
CID 26865742
1-[4-[4-(2-phenylquinazolin-4-yl)piperazin-1-yl]sulfonylphenyl]ethanone
CID 26454973
(E)-3-(1-benzofuran-2-yl)-1-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]prop-2-en-1-one
CID 33315906

Frequently Asked Questions

What is the IUPAC name of (E)-1-[4-(4-acetylphenyl)sulfonylpiperazin-1-yl]-3-quinolin-2-ylprop-2-en-1-one?
The IUPAC name of (E)-1-[4-(4-acetylphenyl)sulfonylpiperazin-1-yl]-3-quinolin-2-ylprop-2-en-1-one (CID 2440581) is (E)-1-[4-(4-acetylphenyl)sulfonylpiperazin-1-yl]-3-quinolin-2-ylprop-2-en-1-one.
What is the SMILES notation for (E)-1-[4-(4-acetylphenyl)sulfonylpiperazin-1-yl]-3-quinolin-2-ylprop-2-en-1-one?
The canonical SMILES for (E)-1-[4-(4-acetylphenyl)sulfonylpiperazin-1-yl]-3-quinolin-2-ylprop-2-en-1-one is CC(=O)c1ccc(S(=O)(=O)N2CCN(C(=O)/C=C/c3ccc4ccccc4n3)CC2)cc1.
What is the InChIKey of (E)-1-[4-(4-acetylphenyl)sulfonylpiperazin-1-yl]-3-quinolin-2-ylprop-2-en-1-one?
The InChIKey is QZOSMYUESUBGRT-JLHYYAGUSA-N. The full InChI is InChI=1S/C24H23N3O4S/c1-18(28)19-7-11-22(12-8-19)32(30,31)27-16-14-26(15-17-27)24(29)13-10-21-9-6-20-4-2-3-5-23(20)25-21/h2-13H,14-17H2,1H3/b13-10+.
What are the key properties of (E)-1-[4-(4-acetylphenyl)sulfonylpiperazin-1-yl]-3-quinolin-2-ylprop-2-en-1-one?
(E)-1-[4-(4-acetylphenyl)sulfonylpiperazin-1-yl]-3-quinolin-2-ylprop-2-en-1-one has a molecular weight of 449.53 g/mol, XLogP of 2.98, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[4-(4-acetylphenyl)sulfonylpiperazin-1-yl]-3-quinolin-2-ylprop-2-en-1-one is sourced from PubChem (CID 2440581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).