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

C21H23BrN2O5S — CID 6212402

IUPAC(E)-1-[4-(2-bromophenyl)sulfonylpiperazin-1-yl]-3-(3,4-dimethoxyphenyl)prop-2-en-1-one
SMILESCOc1ccc(/C=C/C(=O)N2CCN(S(=O)(=O)c3ccccc3Br)CC2)cc1OC
InChIInChI=1S/C21H23BrN2O5S/c1-28-18-9-7-16(15-19(18)29-2)8-10-21(25)23-11-13-24(14-12-23)30(26,27)20-6-4-3-5-17(20)22/h3-10,15H,11-14H2,1-2H3/b10-8+
InChIKeyJTLFEYJUJHMTRU-CSKARUKUSA-N
MW495.40 g/mol
LogP3.01
Rot. Bonds6

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

(E)-1-[4-(2-bromophenyl)sulfonylpiperazin-1-yl]-3-(3,4-dimethoxyphenyl)prop-2-en-1-one (PubChem CID 6212402) has the molecular formula C21H23BrN2O5S and a molecular weight of 495.40 g/mol. Its IUPAC name is (E)-1-[4-(2-bromophenyl)sulfonylpiperazin-1-yl]-3-(3,4-dimethoxyphenyl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-[4-(2-bromophenyl)sulfonylpiperazin-1-yl]-3-(3,4-dimethoxyphenyl)prop-2-en-1-one
PubChem CID6212402
Molecular FormulaC21H23BrN2O5S
Molecular Weight495.40 g/mol
Exact Mass494.05
IUPAC Name(E)-1-[4-(2-bromophenyl)sulfonylpiperazin-1-yl]-3-(3,4-dimethoxyphenyl)prop-2-en-1-one
SMILESCOc1ccc(/C=C/C(=O)N2CCN(S(=O)(=O)c3ccccc3Br)CC2)cc1OC
InChIInChI=1S/C21H23BrN2O5S/c1-28-18-9-7-16(15-19(18)29-2)8-10-21(25)23-11-13-24(14-12-23)30(26,27)20-6-4-3-5-17(20)22/h3-10,15H,11-14H2,1-2H3/b10-8+
InChIKeyJTLFEYJUJHMTRU-CSKARUKUSA-N
XLogP3.01
TPSA76.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.40
LogP ≤ 53.01
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-(3,4-Dimethoxyphenyl)-1-[4-(2-phenylethenesulfonyl)piperazin-1-yl]prop-2-en-1-one
CID 2446477
2-[4-(2,5-dibromophenyl)sulfonylpiperazin-1-yl]-N-[(3,4-dimethoxyphenyl)methyl]acetamide
CID 4844929
(E)-1-[4-(4-bromophenyl)sulfonylpiperazin-1-yl]-3-(4-ethoxyphenyl)prop-2-en-1-one
CID 26867530
(E)-1-[4-(4-bromophenyl)sulfonylpiperazin-1-yl]-3-(4-methoxyphenyl)prop-2-en-1-one
CID 26867544
(E)-1-[4-(benzenesulfonyl)piperazin-1-yl]-3-(3,4-dimethoxyphenyl)prop-2-en-1-one
CID 2097382
Sdccgsbi-0661770.P001
CID 2469403
(E)-1-[4-(benzenesulfonyl)piperazin-1-yl]-3-(3-methoxyphenyl)prop-2-en-1-one
CID 2634551
[4-[(E)-3-(diethylamino)-3-oxoprop-1-enyl]-2-methoxyphenyl] 4-methylbenzenesulfonate
CID 164623256
(E)-N-[(2S)-2-[(4-bromophenyl)sulfonylamino]-3-phenylpropyl]-3-(3,4-dimethoxyphenyl)prop-2-enamide
CID 171352864
(E)-N-[(2R)-2-[(4-bromophenyl)sulfonylamino]-3-phenylpropyl]-3-(3,4-dimethoxyphenyl)prop-2-enamide
CID 171352896
(E)-1-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-3-(3-methoxy-4-prop-2-enoxyphenyl)prop-2-en-1-one
CID 26869107
(E)-1-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-3-(3-methoxy-4-prop-2-ynoxyphenyl)prop-2-en-1-one
CID 162351645

Frequently Asked Questions

What is the IUPAC name of (E)-1-[4-(2-bromophenyl)sulfonylpiperazin-1-yl]-3-(3,4-dimethoxyphenyl)prop-2-en-1-one?
The IUPAC name of (E)-1-[4-(2-bromophenyl)sulfonylpiperazin-1-yl]-3-(3,4-dimethoxyphenyl)prop-2-en-1-one (CID 6212402) is (E)-1-[4-(2-bromophenyl)sulfonylpiperazin-1-yl]-3-(3,4-dimethoxyphenyl)prop-2-en-1-one.
What is the SMILES notation for (E)-1-[4-(2-bromophenyl)sulfonylpiperazin-1-yl]-3-(3,4-dimethoxyphenyl)prop-2-en-1-one?
The canonical SMILES for (E)-1-[4-(2-bromophenyl)sulfonylpiperazin-1-yl]-3-(3,4-dimethoxyphenyl)prop-2-en-1-one is COc1ccc(/C=C/C(=O)N2CCN(S(=O)(=O)c3ccccc3Br)CC2)cc1OC.
What is the InChIKey of (E)-1-[4-(2-bromophenyl)sulfonylpiperazin-1-yl]-3-(3,4-dimethoxyphenyl)prop-2-en-1-one?
The InChIKey is JTLFEYJUJHMTRU-CSKARUKUSA-N. The full InChI is InChI=1S/C21H23BrN2O5S/c1-28-18-9-7-16(15-19(18)29-2)8-10-21(25)23-11-13-24(14-12-23)30(26,27)20-6-4-3-5-17(20)22/h3-10,15H,11-14H2,1-2H3/b10-8+.
What are the key properties of (E)-1-[4-(2-bromophenyl)sulfonylpiperazin-1-yl]-3-(3,4-dimethoxyphenyl)prop-2-en-1-one?
(E)-1-[4-(2-bromophenyl)sulfonylpiperazin-1-yl]-3-(3,4-dimethoxyphenyl)prop-2-en-1-one has a molecular weight of 495.40 g/mol, XLogP of 3.01, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[4-(2-bromophenyl)sulfonylpiperazin-1-yl]-3-(3,4-dimethoxyphenyl)prop-2-en-1-one is sourced from PubChem (CID 6212402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).