(E)-1-[4-(3-acetylphenyl)sulfonylpiperazin-1-yl]-3-(5-bromofuran-2-yl)prop-2-en-1-one

C19H19BrN2O5S — CID 33263503

IUPAC(E)-1-[4-(3-acetylphenyl)sulfonylpiperazin-1-yl]-3-(5-bromofuran-2-yl)prop-2-en-1-one
SMILESCC(=O)c1cccc(S(=O)(=O)N2CCN(C(=O)/C=C/c3ccc(Br)o3)CC2)c1
InChIInChI=1S/C19H19BrN2O5S/c1-14(23)15-3-2-4-17(13-15)28(25,26)22-11-9-21(10-12-22)19(24)8-6-16-5-7-18(20)27-16/h2-8,13H,9-12H2,1H3/b8-6+
InChIKeyHRKQZPJIPHICNF-SOFGYWHQSA-N
MW467.34 g/mol
LogP2.79
Rot. Bonds5

About (E)-1-[4-(3-acetylphenyl)sulfonylpiperazin-1-yl]-3-(5-bromofuran-2-yl)prop-2-en-1-one

(E)-1-[4-(3-acetylphenyl)sulfonylpiperazin-1-yl]-3-(5-bromofuran-2-yl)prop-2-en-1-one (PubChem CID 33263503) has the molecular formula C19H19BrN2O5S and a molecular weight of 467.34 g/mol. Its IUPAC name is (E)-1-[4-(3-acetylphenyl)sulfonylpiperazin-1-yl]-3-(5-bromofuran-2-yl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-[4-(3-acetylphenyl)sulfonylpiperazin-1-yl]-3-(5-bromofuran-2-yl)prop-2-en-1-one
PubChem CID33263503
Molecular FormulaC19H19BrN2O5S
Molecular Weight467.34 g/mol
Exact Mass466.02
IUPAC Name(E)-1-[4-(3-acetylphenyl)sulfonylpiperazin-1-yl]-3-(5-bromofuran-2-yl)prop-2-en-1-one
SMILESCC(=O)c1cccc(S(=O)(=O)N2CCN(C(=O)/C=C/c3ccc(Br)o3)CC2)c1
InChIInChI=1S/C19H19BrN2O5S/c1-14(23)15-3-2-4-17(13-15)28(25,26)22-11-9-21(10-12-22)19(24)8-6-16-5-7-18(20)27-16/h2-8,13H,9-12H2,1H3/b8-6+
InChIKeyHRKQZPJIPHICNF-SOFGYWHQSA-N
XLogP2.79
TPSA87.90 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.34
LogP ≤ 52.79
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-(4-acetylphenyl)sulfonylpiperazin-1-yl]-3-(5-methylfuran-2-yl)prop-2-en-1-one
CID 26072627
(E)-3-(5-methylfuran-2-yl)-1-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)prop-2-en-1-one
CID 2471355
1-[4-(3-acetylphenyl)sulfonyl-1,4-diazepan-1-yl]-2,2-dimethylpropan-1-one
CID 110797800
1-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]-3-(furan-2-yl)prop-2-en-1-one
CID 4805717
(E)-3-(5-nitrofuran-2-yl)-1-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]prop-2-en-1-one
CID 17482853
1-[4-(3-acetylphenyl)sulfonylpiperazin-1-yl]-2-ethylbutan-1-one
CID 110818095
(E)-3-(3-bromophenyl)-1-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]prop-2-en-1-one
CID 2674866
(E)-3-(5-methylfuran-2-yl)-1-[4-(4-propan-2-ylphenyl)sulfonylpiperazin-1-yl]prop-2-en-1-one
CID 26267131
(E)-1-[4-(3,4-difluorophenyl)sulfonylpiperazin-1-yl]-3-(furan-2-yl)prop-2-en-1-one
CID 6215537
(E)-3-(5-methylfuran-2-yl)-1-[4-(2,3,5,6-tetramethylphenyl)sulfonylpiperazin-1-yl]prop-2-en-1-one
CID 2674119
(E)-1-[4-(3-bromophenyl)sulfonylpiperazin-1-yl]-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-en-1-one
CID 26559227
(E)-1-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]but-2-en-1-one
CID 9369520

Frequently Asked Questions

What is the IUPAC name of (E)-1-[4-(3-acetylphenyl)sulfonylpiperazin-1-yl]-3-(5-bromofuran-2-yl)prop-2-en-1-one?
The IUPAC name of (E)-1-[4-(3-acetylphenyl)sulfonylpiperazin-1-yl]-3-(5-bromofuran-2-yl)prop-2-en-1-one (CID 33263503) is (E)-1-[4-(3-acetylphenyl)sulfonylpiperazin-1-yl]-3-(5-bromofuran-2-yl)prop-2-en-1-one.
What is the SMILES notation for (E)-1-[4-(3-acetylphenyl)sulfonylpiperazin-1-yl]-3-(5-bromofuran-2-yl)prop-2-en-1-one?
The canonical SMILES for (E)-1-[4-(3-acetylphenyl)sulfonylpiperazin-1-yl]-3-(5-bromofuran-2-yl)prop-2-en-1-one is CC(=O)c1cccc(S(=O)(=O)N2CCN(C(=O)/C=C/c3ccc(Br)o3)CC2)c1.
What is the InChIKey of (E)-1-[4-(3-acetylphenyl)sulfonylpiperazin-1-yl]-3-(5-bromofuran-2-yl)prop-2-en-1-one?
The InChIKey is HRKQZPJIPHICNF-SOFGYWHQSA-N. The full InChI is InChI=1S/C19H19BrN2O5S/c1-14(23)15-3-2-4-17(13-15)28(25,26)22-11-9-21(10-12-22)19(24)8-6-16-5-7-18(20)27-16/h2-8,13H,9-12H2,1H3/b8-6+.
What are the key properties of (E)-1-[4-(3-acetylphenyl)sulfonylpiperazin-1-yl]-3-(5-bromofuran-2-yl)prop-2-en-1-one?
(E)-1-[4-(3-acetylphenyl)sulfonylpiperazin-1-yl]-3-(5-bromofuran-2-yl)prop-2-en-1-one has a molecular weight of 467.34 g/mol, XLogP of 2.79, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[4-(3-acetylphenyl)sulfonylpiperazin-1-yl]-3-(5-bromofuran-2-yl)prop-2-en-1-one is sourced from PubChem (CID 33263503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).