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

C20H23N3O5S — CID 39443903

IUPAC(E)-1-[4-(3,4-dimethoxyphenyl)sulfonylpiperazin-1-yl]-3-pyridin-4-ylprop-2-en-1-one
SMILESCOc1ccc(S(=O)(=O)N2CCN(C(=O)/C=C/c3ccncc3)CC2)cc1OC
InChIInChI=1S/C20H23N3O5S/c1-27-18-5-4-17(15-19(18)28-2)29(25,26)23-13-11-22(12-14-23)20(24)6-3-16-7-9-21-10-8-16/h3-10,15H,11-14H2,1-2H3/b6-3+
InChIKeyREXCXMUTLRTVBI-ZZXKWVIFSA-N
MW417.49 g/mol
LogP1.65
Rot. Bonds6

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

(E)-1-[4-(3,4-dimethoxyphenyl)sulfonylpiperazin-1-yl]-3-pyridin-4-ylprop-2-en-1-one (PubChem CID 39443903) has the molecular formula C20H23N3O5S and a molecular weight of 417.49 g/mol. Its IUPAC name is (E)-1-[4-(3,4-dimethoxyphenyl)sulfonylpiperazin-1-yl]-3-pyridin-4-ylprop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-[4-(3,4-dimethoxyphenyl)sulfonylpiperazin-1-yl]-3-pyridin-4-ylprop-2-en-1-one
PubChem CID39443903
Molecular FormulaC20H23N3O5S
Molecular Weight417.49 g/mol
Exact Mass417.14
IUPAC Name(E)-1-[4-(3,4-dimethoxyphenyl)sulfonylpiperazin-1-yl]-3-pyridin-4-ylprop-2-en-1-one
SMILESCOc1ccc(S(=O)(=O)N2CCN(C(=O)/C=C/c3ccncc3)CC2)cc1OC
InChIInChI=1S/C20H23N3O5S/c1-27-18-5-4-17(15-19(18)28-2)29(25,26)23-13-11-22(12-14-23)20(24)6-3-16-7-9-21-10-8-16/h3-10,15H,11-14H2,1-2H3/b6-3+
InChIKeyREXCXMUTLRTVBI-ZZXKWVIFSA-N
XLogP1.65
TPSA89.04 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.49
LogP ≤ 51.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (E)-1-[4-(3,4-dimethoxyphenyl)sulfonylpiperazin-1-yl]-3-pyridin-4-ylprop-2-en-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[4-(benzenesulfonyl)piperazin-1-yl]-3-(3,4-dimethoxyphenyl)prop-2-en-1-one
CID 4045785
(E)-1-[4-(4-propan-2-ylphenyl)sulfonylpiperazin-1-yl]-3-pyridin-4-ylprop-2-en-1-one
CID 39585313
1-[4-(3,4-dimethoxyphenyl)sulfonylpiperazin-1-yl]-3-quinolin-8-ylprop-2-en-1-one
CID 55510949
3-(3,4-dimethoxyphenyl)-1-[4-[3-(3,4-dimethoxyphenyl)prop-2-enoyl]piperazin-1-yl]prop-2-en-1-one
CID 4690668
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
3-[4-(3,4-dimethoxyphenyl)sulfonylpiperazin-1-yl]-3-oxopropanoate
CID 2051858
3-[4-(3,4-dimethoxyphenyl)sulfonylpiperazin-1-yl]-3-oxopropanoic acid
CID 2051859
(E)-3-(4-butoxy-3-methoxyphenyl)-1-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]prop-2-en-1-one
CID 26868796
(E)-1-[4-(2,3-dichlorophenyl)sulfonylpiperazin-1-yl]-3-(3,4-dimethoxyphenyl)prop-2-en-1-one
CID 26872326
(Z)-1-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]-3-(3-methoxyphenyl)prop-2-en-1-one
CID 2674821
3-(3,4-dimethoxyphenyl)-1-[4-(1,3,5-trimethylpyrazol-4-yl)sulfonylpiperazin-1-yl]prop-2-en-1-one
CID 71843475

Frequently Asked Questions

What is the IUPAC name of (E)-1-[4-(3,4-dimethoxyphenyl)sulfonylpiperazin-1-yl]-3-pyridin-4-ylprop-2-en-1-one?
The IUPAC name of (E)-1-[4-(3,4-dimethoxyphenyl)sulfonylpiperazin-1-yl]-3-pyridin-4-ylprop-2-en-1-one (CID 39443903) is (E)-1-[4-(3,4-dimethoxyphenyl)sulfonylpiperazin-1-yl]-3-pyridin-4-ylprop-2-en-1-one.
What is the SMILES notation for (E)-1-[4-(3,4-dimethoxyphenyl)sulfonylpiperazin-1-yl]-3-pyridin-4-ylprop-2-en-1-one?
The canonical SMILES for (E)-1-[4-(3,4-dimethoxyphenyl)sulfonylpiperazin-1-yl]-3-pyridin-4-ylprop-2-en-1-one is COc1ccc(S(=O)(=O)N2CCN(C(=O)/C=C/c3ccncc3)CC2)cc1OC.
What is the InChIKey of (E)-1-[4-(3,4-dimethoxyphenyl)sulfonylpiperazin-1-yl]-3-pyridin-4-ylprop-2-en-1-one?
The InChIKey is REXCXMUTLRTVBI-ZZXKWVIFSA-N. The full InChI is InChI=1S/C20H23N3O5S/c1-27-18-5-4-17(15-19(18)28-2)29(25,26)23-13-11-22(12-14-23)20(24)6-3-16-7-9-21-10-8-16/h3-10,15H,11-14H2,1-2H3/b6-3+.
What are the key properties of (E)-1-[4-(3,4-dimethoxyphenyl)sulfonylpiperazin-1-yl]-3-pyridin-4-ylprop-2-en-1-one?
(E)-1-[4-(3,4-dimethoxyphenyl)sulfonylpiperazin-1-yl]-3-pyridin-4-ylprop-2-en-1-one has a molecular weight of 417.49 g/mol, XLogP of 1.65, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[4-(3,4-dimethoxyphenyl)sulfonylpiperazin-1-yl]-3-pyridin-4-ylprop-2-en-1-one is sourced from PubChem (CID 39443903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).