1-[4-(3,4-dimethoxyphenyl)sulfonylpiperazin-1-yl]-3-quinolin-8-ylprop-2-en-1-one

C24H25N3O5S — CID 55510949

IUPAC1-[4-(3,4-dimethoxyphenyl)sulfonylpiperazin-1-yl]-3-quinolin-8-ylprop-2-en-1-one
SMILESCOc1ccc(S(=O)(=O)N2CCN(C(=O)C=Cc3cccc4cccnc34)CC2)cc1OC
InChIInChI=1S/C24H25N3O5S/c1-31-21-10-9-20(17-22(21)32-2)33(29,30)27-15-13-26(14-16-27)23(28)11-8-19-6-3-5-18-7-4-12-25-24(18)19/h3-12,17H,13-16H2,1-2H3
InChIKeyNCVYIJXPSZFBPG-UHFFFAOYSA-N
MW467.55 g/mol
LogP2.80
Rot. Bonds6

About 1-[4-(3,4-dimethoxyphenyl)sulfonylpiperazin-1-yl]-3-quinolin-8-ylprop-2-en-1-one

1-[4-(3,4-dimethoxyphenyl)sulfonylpiperazin-1-yl]-3-quinolin-8-ylprop-2-en-1-one (PubChem CID 55510949) has the molecular formula C24H25N3O5S and a molecular weight of 467.55 g/mol. Its IUPAC name is 1-[4-(3,4-dimethoxyphenyl)sulfonylpiperazin-1-yl]-3-quinolin-8-ylprop-2-en-1-one.

Molecular Properties

Compound Name1-[4-(3,4-dimethoxyphenyl)sulfonylpiperazin-1-yl]-3-quinolin-8-ylprop-2-en-1-one
PubChem CID55510949
Molecular FormulaC24H25N3O5S
Molecular Weight467.55 g/mol
Exact Mass467.15
IUPAC Name1-[4-(3,4-dimethoxyphenyl)sulfonylpiperazin-1-yl]-3-quinolin-8-ylprop-2-en-1-one
SMILESCOc1ccc(S(=O)(=O)N2CCN(C(=O)C=Cc3cccc4cccnc34)CC2)cc1OC
InChIInChI=1S/C24H25N3O5S/c1-31-21-10-9-20(17-22(21)32-2)33(29,30)27-15-13-26(14-16-27)23(28)11-8-19-6-3-5-18-7-4-12-25-24(18)19/h3-12,17H,13-16H2,1-2H3
InChIKeyNCVYIJXPSZFBPG-UHFFFAOYSA-N
XLogP2.80
TPSA89.04 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.55
LogP ≤ 52.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-[4-(3-chlorophenyl)sulfonylpiperazin-1-yl]-3-quinolin-8-ylprop-2-en-1-one
CID 55510581
(E)-N-(2-methoxy-5-morpholin-4-ylsulfonylphenyl)-3-quinolin-8-ylprop-2-enamide
CID 24627113
(E)-1-[4-(3,4-dimethoxyphenyl)sulfonylpiperazin-1-yl]-3-pyridin-4-ylprop-2-en-1-one
CID 39443903
(E)-1-[4-(5-chlorothiophen-2-yl)sulfonylpiperazin-1-yl]-3-quinolin-8-ylprop-2-en-1-one
CID 55510722
1-[4-(benzenesulfonyl)piperazin-1-yl]-3-(3,4-dimethoxyphenyl)prop-2-en-1-one
CID 4045785
[4-(3,4-dimethoxyphenyl)sulfonylpiperazin-1-yl]-pyridin-2-ylmethanone
CID 9021288
[2-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] (E)-3-quinolin-8-ylprop-2-enoate
CID 16608208
1-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]-3-(2-ethoxyphenyl)prop-2-en-1-one
CID 74491221
1-[4-(3,4-dimethoxyphenyl)sulfonylpiperazin-1-yl]-2-pyrazol-1-ylethanone
CID 34407543
2-[4-(3,4-dimethoxyphenyl)sulfonylpiperazin-1-yl]-2-oxoacetate
CID 2051856
[4-(3,4-dimethoxyphenyl)sulfonylpiperazin-1-yl]-[(1S,2R)-2-methylcyclopropyl]methanone
CID 9021310
(E)-3-(4-butoxy-3-methoxyphenyl)-1-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]prop-2-en-1-one
CID 26868796

Frequently Asked Questions

What is the IUPAC name of 1-[4-(3,4-dimethoxyphenyl)sulfonylpiperazin-1-yl]-3-quinolin-8-ylprop-2-en-1-one?
The IUPAC name of 1-[4-(3,4-dimethoxyphenyl)sulfonylpiperazin-1-yl]-3-quinolin-8-ylprop-2-en-1-one (CID 55510949) is 1-[4-(3,4-dimethoxyphenyl)sulfonylpiperazin-1-yl]-3-quinolin-8-ylprop-2-en-1-one.
What is the SMILES notation for 1-[4-(3,4-dimethoxyphenyl)sulfonylpiperazin-1-yl]-3-quinolin-8-ylprop-2-en-1-one?
The canonical SMILES for 1-[4-(3,4-dimethoxyphenyl)sulfonylpiperazin-1-yl]-3-quinolin-8-ylprop-2-en-1-one is COc1ccc(S(=O)(=O)N2CCN(C(=O)C=Cc3cccc4cccnc34)CC2)cc1OC.
What is the InChIKey of 1-[4-(3,4-dimethoxyphenyl)sulfonylpiperazin-1-yl]-3-quinolin-8-ylprop-2-en-1-one?
The InChIKey is NCVYIJXPSZFBPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N3O5S/c1-31-21-10-9-20(17-22(21)32-2)33(29,30)27-15-13-26(14-16-27)23(28)11-8-19-6-3-5-18-7-4-12-25-24(18)19/h3-12,17H,13-16H2,1-2H3.
What are the key properties of 1-[4-(3,4-dimethoxyphenyl)sulfonylpiperazin-1-yl]-3-quinolin-8-ylprop-2-en-1-one?
1-[4-(3,4-dimethoxyphenyl)sulfonylpiperazin-1-yl]-3-quinolin-8-ylprop-2-en-1-one has a molecular weight of 467.55 g/mol, XLogP of 2.80, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(3,4-dimethoxyphenyl)sulfonylpiperazin-1-yl]-3-quinolin-8-ylprop-2-en-1-one is sourced from PubChem (CID 55510949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).