3-(1,3-benzodioxol-5-yl)-1-[4-(2-phenylethenylsulfonyl)piperazin-1-yl]prop-2-en-1-one

C22H22N2O5S — CID 4876747

IUPAC3-(1,3-benzodioxol-5-yl)-1-[4-(2-phenylethenylsulfonyl)piperazin-1-yl]prop-2-en-1-one
SMILESO=C(C=Cc1ccc2c(c1)OCO2)N1CCN(S(=O)(=O)C=Cc2ccccc2)CC1
InChIInChI=1S/C22H22N2O5S/c25-22(9-7-19-6-8-20-21(16-19)29-17-28-20)23-11-13-24(14-12-23)30(26,27)15-10-18-4-2-1-3-5-18/h1-10,15-16H,11-14,17H2
InChIKeyUWAKFGITWKTOIA-UHFFFAOYSA-N
MW426.49 g/mol
LogP2.57
Rot. Bonds5

About 3-(1,3-benzodioxol-5-yl)-1-[4-(2-phenylethenylsulfonyl)piperazin-1-yl]prop-2-en-1-one

3-(1,3-benzodioxol-5-yl)-1-[4-(2-phenylethenylsulfonyl)piperazin-1-yl]prop-2-en-1-one (PubChem CID 4876747) has the molecular formula C22H22N2O5S and a molecular weight of 426.49 g/mol. Its IUPAC name is 3-(1,3-benzodioxol-5-yl)-1-[4-(2-phenylethenylsulfonyl)piperazin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name3-(1,3-benzodioxol-5-yl)-1-[4-(2-phenylethenylsulfonyl)piperazin-1-yl]prop-2-en-1-one
PubChem CID4876747
Molecular FormulaC22H22N2O5S
Molecular Weight426.49 g/mol
Exact Mass426.12
IUPAC Name3-(1,3-benzodioxol-5-yl)-1-[4-(2-phenylethenylsulfonyl)piperazin-1-yl]prop-2-en-1-one
SMILESO=C(C=Cc1ccc2c(c1)OCO2)N1CCN(S(=O)(=O)C=Cc2ccccc2)CC1
InChIInChI=1S/C22H22N2O5S/c25-22(9-7-19-6-8-20-21(16-19)29-17-28-20)23-11-13-24(14-12-23)30(26,27)15-10-18-4-2-1-3-5-18/h1-10,15-16H,11-14,17H2
InChIKeyUWAKFGITWKTOIA-UHFFFAOYSA-N
XLogP2.57
TPSA76.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.49
LogP ≤ 52.57
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

(E)-1-[4-(benzenesulfonyl)piperazin-1-yl]-3-(1,3-benzodioxol-5-yl)prop-2-en-1-one
CID 8991238
3-(1,3-benzodioxol-5-yl)-1-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)prop-2-en-1-one
CID 4881864
(E)-1-(azepan-1-yl)-3-(1,3-benzodioxol-5-yl)prop-2-en-1-one
CID 6176841
(E)-3-(1,3-benzodioxol-5-yl)-1-[4-(2,4,6-trimethylphenyl)sulfonylpiperazin-1-yl]prop-2-en-1-one
CID 26204228
(E)-3-(1,3-benzodioxol-5-yl)-1-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]prop-2-en-1-one
CID 171357151
(E)-3-(1,3-benzodioxol-5-yl)-1-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]prop-2-en-1-one
CID 31793807
3-(1,3-benzodioxol-5-yl)-1-(1,1-dioxo-7-phenyl-1,4-thiazepan-4-yl)prop-2-en-1-one
CID 171130663
ethyl 4-[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]piperazine-1-carboxylate
CID 881665
3-(1,3-benzodioxol-5-yl)-1-(3,4-dihydro-1H-isoquinolin-2-yl)prop-2-en-1-one
CID 883195
(E)-3-(1,3-benzodioxol-5-yl)-1-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)prop-2-en-1-one
CID 2551846
1-[4-(2,6-difluorophenyl)sulfonylpiperazin-1-yl]-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-en-1-one
CID 55344269
(2Z,4E)-5-(1,3-benzodioxol-5-yl)-1-pyrrolidin-1-ylpenta-2,4-dien-1-one
CID 11471237

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzodioxol-5-yl)-1-[4-(2-phenylethenylsulfonyl)piperazin-1-yl]prop-2-en-1-one?
The IUPAC name of 3-(1,3-benzodioxol-5-yl)-1-[4-(2-phenylethenylsulfonyl)piperazin-1-yl]prop-2-en-1-one (CID 4876747) is 3-(1,3-benzodioxol-5-yl)-1-[4-(2-phenylethenylsulfonyl)piperazin-1-yl]prop-2-en-1-one.
What is the SMILES notation for 3-(1,3-benzodioxol-5-yl)-1-[4-(2-phenylethenylsulfonyl)piperazin-1-yl]prop-2-en-1-one?
The canonical SMILES for 3-(1,3-benzodioxol-5-yl)-1-[4-(2-phenylethenylsulfonyl)piperazin-1-yl]prop-2-en-1-one is O=C(C=Cc1ccc2c(c1)OCO2)N1CCN(S(=O)(=O)C=Cc2ccccc2)CC1.
What is the InChIKey of 3-(1,3-benzodioxol-5-yl)-1-[4-(2-phenylethenylsulfonyl)piperazin-1-yl]prop-2-en-1-one?
The InChIKey is UWAKFGITWKTOIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N2O5S/c25-22(9-7-19-6-8-20-21(16-19)29-17-28-20)23-11-13-24(14-12-23)30(26,27)15-10-18-4-2-1-3-5-18/h1-10,15-16H,11-14,17H2.
What are the key properties of 3-(1,3-benzodioxol-5-yl)-1-[4-(2-phenylethenylsulfonyl)piperazin-1-yl]prop-2-en-1-one?
3-(1,3-benzodioxol-5-yl)-1-[4-(2-phenylethenylsulfonyl)piperazin-1-yl]prop-2-en-1-one has a molecular weight of 426.49 g/mol, XLogP of 2.57, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzodioxol-5-yl)-1-[4-(2-phenylethenylsulfonyl)piperazin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 4876747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).