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

C20H22N2O5S — CID 26072627

IUPAC(E)-1-[4-(4-acetylphenyl)sulfonylpiperazin-1-yl]-3-(5-methylfuran-2-yl)prop-2-en-1-one
SMILESCC(=O)c1ccc(S(=O)(=O)N2CCN(C(=O)/C=C/c3ccc(C)o3)CC2)cc1
InChIInChI=1S/C20H22N2O5S/c1-15-3-6-18(27-15)7-10-20(24)21-11-13-22(14-12-21)28(25,26)19-8-4-17(5-9-19)16(2)23/h3-10H,11-14H2,1-2H3/b10-7+
InChIKeyOGEHZDAKTUJHEN-JXMROGBWSA-N
MW402.47 g/mol
LogP2.34
Rot. Bonds5

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

(E)-1-[4-(4-acetylphenyl)sulfonylpiperazin-1-yl]-3-(5-methylfuran-2-yl)prop-2-en-1-one (PubChem CID 26072627) has the molecular formula C20H22N2O5S and a molecular weight of 402.47 g/mol. Its IUPAC name is (E)-1-[4-(4-acetylphenyl)sulfonylpiperazin-1-yl]-3-(5-methylfuran-2-yl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-[4-(4-acetylphenyl)sulfonylpiperazin-1-yl]-3-(5-methylfuran-2-yl)prop-2-en-1-one
PubChem CID26072627
Molecular FormulaC20H22N2O5S
Molecular Weight402.47 g/mol
Exact Mass402.12
IUPAC Name(E)-1-[4-(4-acetylphenyl)sulfonylpiperazin-1-yl]-3-(5-methylfuran-2-yl)prop-2-en-1-one
SMILESCC(=O)c1ccc(S(=O)(=O)N2CCN(C(=O)/C=C/c3ccc(C)o3)CC2)cc1
InChIInChI=1S/C20H22N2O5S/c1-15-3-6-18(27-15)7-10-20(24)21-11-13-22(14-12-21)28(25,26)19-8-4-17(5-9-19)16(2)23/h3-10H,11-14H2,1-2H3/b10-7+
InChIKeyOGEHZDAKTUJHEN-JXMROGBWSA-N
XLogP2.34
TPSA87.90 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.47
LogP ≤ 52.34
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)-3-(5-methylfuran-2-yl)-1-[4-(4-propan-2-ylphenyl)sulfonylpiperazin-1-yl]prop-2-en-1-one
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(E)-3-(5-methylfuran-2-yl)-1-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)prop-2-en-1-one
CID 2471355
(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-(2-chlorophenyl)sulfonylpiperazin-1-yl]-3-(5-methylfuran-2-yl)prop-2-en-1-one
CID 26757311
(E)-1-[4-(3-acetylphenyl)sulfonylpiperazin-1-yl]-3-(5-bromofuran-2-yl)prop-2-en-1-one
CID 33263503
3-(5-methylfuran-2-yl)-1-(4-methylpiperazin-1-yl)prop-2-en-1-one
CID 4198718
(E)-1-(azepan-1-yl)-3-(5-methylfuran-2-yl)prop-2-en-1-one
CID 874177
(E)-1-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-3-(5-methylfuran-2-yl)prop-2-en-1-one
CID 7303051
(Z)-1-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-3-(5-methylfuran-2-yl)prop-2-en-1-one
CID 99115950
(E)-1-[4-(4-acetylphenyl)sulfonylpiperazin-1-yl]-3-quinolin-2-ylprop-2-en-1-one
CID 2440581
1-[4-[4-(2,4,5-trimethylfuran-3-carbonyl)piperazin-1-yl]sulfonylphenyl]ethanone
CID 26809221
(E)-3-(1-benzofuran-2-yl)-1-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]prop-2-en-1-one
CID 33315906

Frequently Asked Questions

What is the IUPAC name of (E)-1-[4-(4-acetylphenyl)sulfonylpiperazin-1-yl]-3-(5-methylfuran-2-yl)prop-2-en-1-one?
The IUPAC name of (E)-1-[4-(4-acetylphenyl)sulfonylpiperazin-1-yl]-3-(5-methylfuran-2-yl)prop-2-en-1-one (CID 26072627) is (E)-1-[4-(4-acetylphenyl)sulfonylpiperazin-1-yl]-3-(5-methylfuran-2-yl)prop-2-en-1-one.
What is the SMILES notation for (E)-1-[4-(4-acetylphenyl)sulfonylpiperazin-1-yl]-3-(5-methylfuran-2-yl)prop-2-en-1-one?
The canonical SMILES for (E)-1-[4-(4-acetylphenyl)sulfonylpiperazin-1-yl]-3-(5-methylfuran-2-yl)prop-2-en-1-one is CC(=O)c1ccc(S(=O)(=O)N2CCN(C(=O)/C=C/c3ccc(C)o3)CC2)cc1.
What is the InChIKey of (E)-1-[4-(4-acetylphenyl)sulfonylpiperazin-1-yl]-3-(5-methylfuran-2-yl)prop-2-en-1-one?
The InChIKey is OGEHZDAKTUJHEN-JXMROGBWSA-N. The full InChI is InChI=1S/C20H22N2O5S/c1-15-3-6-18(27-15)7-10-20(24)21-11-13-22(14-12-21)28(25,26)19-8-4-17(5-9-19)16(2)23/h3-10H,11-14H2,1-2H3/b10-7+.
What are the key properties of (E)-1-[4-(4-acetylphenyl)sulfonylpiperazin-1-yl]-3-(5-methylfuran-2-yl)prop-2-en-1-one?
(E)-1-[4-(4-acetylphenyl)sulfonylpiperazin-1-yl]-3-(5-methylfuran-2-yl)prop-2-en-1-one has a molecular weight of 402.47 g/mol, XLogP of 2.34, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[4-(4-acetylphenyl)sulfonylpiperazin-1-yl]-3-(5-methylfuran-2-yl)prop-2-en-1-one is sourced from PubChem (CID 26072627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).