(E)-1-[4-(4-bromophenyl)sulfonylpiperazin-1-yl]-3-(4-ethoxyphenyl)prop-2-en-1-one

C21H23BrN2O4S — CID 26867530

IUPAC(E)-1-[4-(4-bromophenyl)sulfonylpiperazin-1-yl]-3-(4-ethoxyphenyl)prop-2-en-1-one
SMILESCCOc1ccc(/C=C/C(=O)N2CCN(S(=O)(=O)c3ccc(Br)cc3)CC2)cc1
InChIInChI=1S/C21H23BrN2O4S/c1-2-28-19-8-3-17(4-9-19)5-12-21(25)23-13-15-24(16-14-23)29(26,27)20-10-6-18(22)7-11-20/h3-12H,2,13-16H2,1H3/b12-5+
InChIKeyWFAJXYUGEDUPHA-LFYBBSHMSA-N
MW479.40 g/mol
LogP3.39
Rot. Bonds6

About (E)-1-[4-(4-bromophenyl)sulfonylpiperazin-1-yl]-3-(4-ethoxyphenyl)prop-2-en-1-one

(E)-1-[4-(4-bromophenyl)sulfonylpiperazin-1-yl]-3-(4-ethoxyphenyl)prop-2-en-1-one (PubChem CID 26867530) has the molecular formula C21H23BrN2O4S and a molecular weight of 479.40 g/mol. Its IUPAC name is (E)-1-[4-(4-bromophenyl)sulfonylpiperazin-1-yl]-3-(4-ethoxyphenyl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-[4-(4-bromophenyl)sulfonylpiperazin-1-yl]-3-(4-ethoxyphenyl)prop-2-en-1-one
PubChem CID26867530
Molecular FormulaC21H23BrN2O4S
Molecular Weight479.40 g/mol
Exact Mass478.06
IUPAC Name(E)-1-[4-(4-bromophenyl)sulfonylpiperazin-1-yl]-3-(4-ethoxyphenyl)prop-2-en-1-one
SMILESCCOc1ccc(/C=C/C(=O)N2CCN(S(=O)(=O)c3ccc(Br)cc3)CC2)cc1
InChIInChI=1S/C21H23BrN2O4S/c1-2-28-19-8-3-17(4-9-19)5-12-21(25)23-13-15-24(16-14-23)29(26,27)20-10-6-18(22)7-11-20/h3-12H,2,13-16H2,1H3/b12-5+
InChIKeyWFAJXYUGEDUPHA-LFYBBSHMSA-N
XLogP3.39
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.40
LogP ≤ 53.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-Benzyl-4-[(4-bromo-3-ethoxyphenyl)sulfonyl]piperazine
CID 2235773
2-(4-Bromophenoxy)-1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]ethanone
CID 2712998
1-[4-(4-Bromobenzenesulfonyl)piperazin-1-YL]-2-phenoxyethan-1-one
CID 4207023
3-[(4-bromophenyl)sulfonylamino]-N-[2-(4-methylphenoxy)ethyl]propanamide
CID 24978991
(E)-1-[4-(2-bromophenyl)sulfonylpiperazin-1-yl]-3-(3,4-dimethoxyphenyl)prop-2-en-1-one
CID 6212402
(E)-3-(4-fluorophenyl)-1-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]prop-2-en-1-one
CID 2671117
(E)-1-[4-(4-bromophenyl)sulfonylpiperazin-1-yl]-3-(4-methoxyphenyl)prop-2-en-1-one
CID 26867544
(E)-3-(4-fluorophenyl)-1-[4-(3-methoxyphenyl)sulfonylpiperazin-1-yl]prop-2-en-1-one
CID 71295910
(E)-1-[4-(benzenesulfonyl)piperazin-1-yl]-3-(3-methoxyphenyl)prop-2-en-1-one
CID 2634551
2-{4-[(4-Bromophenyl)sulfonyl]piperazin-1-yl}-1-(4-ethoxyphenyl)ethanone
CID 3243263
[4-(4-Bromophenyl)sulfonylpiperazin-1-yl]-(4-methoxyphenyl)methanone
CID 18105777
1-[4-(4-Bromophenyl)sulfonylpiperazin-1-yl]-3-(2-methylphenoxy)propan-1-one
CID 25163900

Frequently Asked Questions

What is the IUPAC name of (E)-1-[4-(4-bromophenyl)sulfonylpiperazin-1-yl]-3-(4-ethoxyphenyl)prop-2-en-1-one?
The IUPAC name of (E)-1-[4-(4-bromophenyl)sulfonylpiperazin-1-yl]-3-(4-ethoxyphenyl)prop-2-en-1-one (CID 26867530) is (E)-1-[4-(4-bromophenyl)sulfonylpiperazin-1-yl]-3-(4-ethoxyphenyl)prop-2-en-1-one.
What is the SMILES notation for (E)-1-[4-(4-bromophenyl)sulfonylpiperazin-1-yl]-3-(4-ethoxyphenyl)prop-2-en-1-one?
The canonical SMILES for (E)-1-[4-(4-bromophenyl)sulfonylpiperazin-1-yl]-3-(4-ethoxyphenyl)prop-2-en-1-one is CCOc1ccc(/C=C/C(=O)N2CCN(S(=O)(=O)c3ccc(Br)cc3)CC2)cc1.
What is the InChIKey of (E)-1-[4-(4-bromophenyl)sulfonylpiperazin-1-yl]-3-(4-ethoxyphenyl)prop-2-en-1-one?
The InChIKey is WFAJXYUGEDUPHA-LFYBBSHMSA-N. The full InChI is InChI=1S/C21H23BrN2O4S/c1-2-28-19-8-3-17(4-9-19)5-12-21(25)23-13-15-24(16-14-23)29(26,27)20-10-6-18(22)7-11-20/h3-12H,2,13-16H2,1H3/b12-5+.
What are the key properties of (E)-1-[4-(4-bromophenyl)sulfonylpiperazin-1-yl]-3-(4-ethoxyphenyl)prop-2-en-1-one?
(E)-1-[4-(4-bromophenyl)sulfonylpiperazin-1-yl]-3-(4-ethoxyphenyl)prop-2-en-1-one has a molecular weight of 479.40 g/mol, XLogP of 3.39, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[4-(4-bromophenyl)sulfonylpiperazin-1-yl]-3-(4-ethoxyphenyl)prop-2-en-1-one is sourced from PubChem (CID 26867530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).