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

C20H20N2O5S — CID 8991238

IUPAC(E)-1-[4-(benzenesulfonyl)piperazin-1-yl]-3-(1,3-benzodioxol-5-yl)prop-2-en-1-one
SMILESO=C(/C=C/c1ccc2c(c1)OCO2)N1CCN(S(=O)(=O)c2ccccc2)CC1
InChIInChI=1S/C20H20N2O5S/c23-20(9-7-16-6-8-18-19(14-16)27-15-26-18)21-10-12-22(13-11-21)28(24,25)17-4-2-1-3-5-17/h1-9,14H,10-13,15H2/b9-7+
InChIKeyPDGYLJOYYZUVLF-VQHVLOKHSA-N
MW400.46 g/mol
LogP1.96
Rot. Bonds4

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

(E)-1-[4-(benzenesulfonyl)piperazin-1-yl]-3-(1,3-benzodioxol-5-yl)prop-2-en-1-one (PubChem CID 8991238) has the molecular formula C20H20N2O5S and a molecular weight of 400.46 g/mol. Its IUPAC name is (E)-1-[4-(benzenesulfonyl)piperazin-1-yl]-3-(1,3-benzodioxol-5-yl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-[4-(benzenesulfonyl)piperazin-1-yl]-3-(1,3-benzodioxol-5-yl)prop-2-en-1-one
PubChem CID8991238
Molecular FormulaC20H20N2O5S
Molecular Weight400.46 g/mol
Exact Mass400.11
IUPAC Name(E)-1-[4-(benzenesulfonyl)piperazin-1-yl]-3-(1,3-benzodioxol-5-yl)prop-2-en-1-one
SMILESO=C(/C=C/c1ccc2c(c1)OCO2)N1CCN(S(=O)(=O)c2ccccc2)CC1
InChIInChI=1S/C20H20N2O5S/c23-20(9-7-16-6-8-18-19(14-16)27-15-26-18)21-10-12-22(13-11-21)28(24,25)17-4-2-1-3-5-17/h1-9,14H,10-13,15H2/b9-7+
InChIKeyPDGYLJOYYZUVLF-VQHVLOKHSA-N
XLogP1.96
TPSA76.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.46
LogP ≤ 51.96
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

3-(1,3-benzodioxol-5-yl)-1-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)prop-2-en-1-one
CID 4881864
3-(1,3-benzodioxol-5-yl)-1-[4-(2-phenylethenylsulfonyl)piperazin-1-yl]prop-2-en-1-one
CID 4876747
(E)-3-(1,3-benzodioxol-5-yl)-1-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]prop-2-en-1-one
CID 31793807
(E)-3-(1,3-benzodioxol-5-yl)-1-[4-(2,4,6-trimethylphenyl)sulfonylpiperazin-1-yl]prop-2-en-1-one
CID 26204228
(E)-1-(azepan-1-yl)-3-(1,3-benzodioxol-5-yl)prop-2-en-1-one
CID 6176841
1-[4-(benzenesulfonyl)piperazin-1-yl]-3-(3,4-dimethoxyphenyl)prop-2-en-1-one
CID 4045785
1-[4-(2,6-difluorophenyl)sulfonylpiperazin-1-yl]-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-en-1-one
CID 55344269
(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-(benzenesulfonyl)piperazin-1-yl]-3-(3-methoxyphenyl)prop-2-en-1-one
CID 3302786
(E)-1-[4-(benzenesulfonyl)piperazin-1-yl]-3-(2-chlorophenyl)prop-2-en-1-one
CID 26202249
3-(1,3-benzodioxol-5-yl)-1-(1,1-dioxo-7-phenyl-1,4-thiazepan-4-yl)prop-2-en-1-one
CID 171130663
(E)-3-(1,3-benzodioxol-5-yl)-1-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]prop-2-en-1-one
CID 171357151

Frequently Asked Questions

What is the IUPAC name of (E)-1-[4-(benzenesulfonyl)piperazin-1-yl]-3-(1,3-benzodioxol-5-yl)prop-2-en-1-one?
The IUPAC name of (E)-1-[4-(benzenesulfonyl)piperazin-1-yl]-3-(1,3-benzodioxol-5-yl)prop-2-en-1-one (CID 8991238) is (E)-1-[4-(benzenesulfonyl)piperazin-1-yl]-3-(1,3-benzodioxol-5-yl)prop-2-en-1-one.
What is the SMILES notation for (E)-1-[4-(benzenesulfonyl)piperazin-1-yl]-3-(1,3-benzodioxol-5-yl)prop-2-en-1-one?
The canonical SMILES for (E)-1-[4-(benzenesulfonyl)piperazin-1-yl]-3-(1,3-benzodioxol-5-yl)prop-2-en-1-one is O=C(/C=C/c1ccc2c(c1)OCO2)N1CCN(S(=O)(=O)c2ccccc2)CC1.
What is the InChIKey of (E)-1-[4-(benzenesulfonyl)piperazin-1-yl]-3-(1,3-benzodioxol-5-yl)prop-2-en-1-one?
The InChIKey is PDGYLJOYYZUVLF-VQHVLOKHSA-N. The full InChI is InChI=1S/C20H20N2O5S/c23-20(9-7-16-6-8-18-19(14-16)27-15-26-18)21-10-12-22(13-11-21)28(24,25)17-4-2-1-3-5-17/h1-9,14H,10-13,15H2/b9-7+.
What are the key properties of (E)-1-[4-(benzenesulfonyl)piperazin-1-yl]-3-(1,3-benzodioxol-5-yl)prop-2-en-1-one?
(E)-1-[4-(benzenesulfonyl)piperazin-1-yl]-3-(1,3-benzodioxol-5-yl)prop-2-en-1-one has a molecular weight of 400.46 g/mol, XLogP of 1.96, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[4-(benzenesulfonyl)piperazin-1-yl]-3-(1,3-benzodioxol-5-yl)prop-2-en-1-one is sourced from PubChem (CID 8991238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).