1-[4-(benzenesulfonyl)piperazin-1-yl]-3-(3,4-dimethoxyphenyl)prop-2-en-1-one

C21H24N2O5S — CID 4045785

IUPAC1-[4-(benzenesulfonyl)piperazin-1-yl]-3-(3,4-dimethoxyphenyl)prop-2-en-1-one
SMILESCOc1ccc(C=CC(=O)N2CCN(S(=O)(=O)c3ccccc3)CC2)cc1OC
InChIInChI=1S/C21H24N2O5S/c1-27-19-10-8-17(16-20(19)28-2)9-11-21(24)22-12-14-23(15-13-22)29(25,26)18-6-4-3-5-7-18/h3-11,16H,12-15H2,1-2H3
InChIKeyGXGXAZXNOLGFMD-UHFFFAOYSA-N
MW416.50 g/mol
LogP2.25
Rot. Bonds6

About 1-[4-(benzenesulfonyl)piperazin-1-yl]-3-(3,4-dimethoxyphenyl)prop-2-en-1-one

1-[4-(benzenesulfonyl)piperazin-1-yl]-3-(3,4-dimethoxyphenyl)prop-2-en-1-one (PubChem CID 4045785) has the molecular formula C21H24N2O5S and a molecular weight of 416.50 g/mol. Its IUPAC name is 1-[4-(benzenesulfonyl)piperazin-1-yl]-3-(3,4-dimethoxyphenyl)prop-2-en-1-one.

Molecular Properties

Compound Name1-[4-(benzenesulfonyl)piperazin-1-yl]-3-(3,4-dimethoxyphenyl)prop-2-en-1-one
PubChem CID4045785
Molecular FormulaC21H24N2O5S
Molecular Weight416.50 g/mol
Exact Mass416.14
IUPAC Name1-[4-(benzenesulfonyl)piperazin-1-yl]-3-(3,4-dimethoxyphenyl)prop-2-en-1-one
SMILESCOc1ccc(C=CC(=O)N2CCN(S(=O)(=O)c3ccccc3)CC2)cc1OC
InChIInChI=1S/C21H24N2O5S/c1-27-19-10-8-17(16-20(19)28-2)9-11-21(24)22-12-14-23(15-13-22)29(25,26)18-6-4-3-5-7-18/h3-11,16H,12-15H2,1-2H3
InChIKeyGXGXAZXNOLGFMD-UHFFFAOYSA-N
XLogP2.25
TPSA76.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.50
LogP ≤ 52.25
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

1-[4-(benzenesulfonyl)piperazin-1-yl]-3-(3-methoxyphenyl)prop-2-en-1-one
CID 3302786
3-(3,4-dimethoxyphenyl)-1-[4-[3-(3,4-dimethoxyphenyl)prop-2-enoyl]piperazin-1-yl]prop-2-en-1-one
CID 4690668
(E)-1-[4-(2,3-dichlorophenyl)sulfonylpiperazin-1-yl]-3-(3,4-dimethoxyphenyl)prop-2-en-1-one
CID 26872326
(E)-3-(3-methoxy-4-phenylmethoxyphenyl)-1-[4-(4-nitrophenyl)sulfonylpiperazin-1-yl]prop-2-en-1-one
CID 162351655
(E)-1-(4-acetylpiperazin-1-yl)-3-(3,4-dimethoxyphenyl)prop-2-en-1-one
CID 35741568
(E)-3-(4-butoxy-3-methoxyphenyl)-1-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]prop-2-en-1-one
CID 26868796
(E)-1-[4-(3,4-dimethoxyphenyl)sulfonylpiperazin-1-yl]-3-pyridin-4-ylprop-2-en-1-one
CID 39443903
(E)-3-[4-(difluoromethoxy)-3-methoxyphenyl]-1-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]prop-2-en-1-one
CID 26470016
3-(3,4-dimethoxyphenyl)-1-[4-(1,3,5-trimethylpyrazol-4-yl)sulfonylpiperazin-1-yl]prop-2-en-1-one
CID 71843475
(E)-1-[4-(benzenesulfonyl)piperazin-1-yl]-3-(1,3-benzodioxol-5-yl)prop-2-en-1-one
CID 8991238
(E)-3-(3,4-dimethoxyphenyl)-1-[(3S,5R)-3,5-dimethylpiperidin-1-yl]prop-2-en-1-one
CID 27492554
(E)-3-(3,4-dimethoxyphenyl)-1-[4-(1-methylimidazol-4-yl)sulfonyl-1,4-diazepan-1-yl]prop-2-en-1-one
CID 117054947

Frequently Asked Questions

What is the IUPAC name of 1-[4-(benzenesulfonyl)piperazin-1-yl]-3-(3,4-dimethoxyphenyl)prop-2-en-1-one?
The IUPAC name of 1-[4-(benzenesulfonyl)piperazin-1-yl]-3-(3,4-dimethoxyphenyl)prop-2-en-1-one (CID 4045785) is 1-[4-(benzenesulfonyl)piperazin-1-yl]-3-(3,4-dimethoxyphenyl)prop-2-en-1-one.
What is the SMILES notation for 1-[4-(benzenesulfonyl)piperazin-1-yl]-3-(3,4-dimethoxyphenyl)prop-2-en-1-one?
The canonical SMILES for 1-[4-(benzenesulfonyl)piperazin-1-yl]-3-(3,4-dimethoxyphenyl)prop-2-en-1-one is COc1ccc(C=CC(=O)N2CCN(S(=O)(=O)c3ccccc3)CC2)cc1OC.
What is the InChIKey of 1-[4-(benzenesulfonyl)piperazin-1-yl]-3-(3,4-dimethoxyphenyl)prop-2-en-1-one?
The InChIKey is GXGXAZXNOLGFMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N2O5S/c1-27-19-10-8-17(16-20(19)28-2)9-11-21(24)22-12-14-23(15-13-22)29(25,26)18-6-4-3-5-7-18/h3-11,16H,12-15H2,1-2H3.
What are the key properties of 1-[4-(benzenesulfonyl)piperazin-1-yl]-3-(3,4-dimethoxyphenyl)prop-2-en-1-one?
1-[4-(benzenesulfonyl)piperazin-1-yl]-3-(3,4-dimethoxyphenyl)prop-2-en-1-one has a molecular weight of 416.50 g/mol, XLogP of 2.25, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(benzenesulfonyl)piperazin-1-yl]-3-(3,4-dimethoxyphenyl)prop-2-en-1-one is sourced from PubChem (CID 4045785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).