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

C21H26N2O4S — CID 26267131

IUPAC(E)-3-(5-methylfuran-2-yl)-1-[4-(4-propan-2-ylphenyl)sulfonylpiperazin-1-yl]prop-2-en-1-one
SMILESCc1ccc(/C=C/C(=O)N2CCN(S(=O)(=O)c3ccc(C(C)C)cc3)CC2)o1
InChIInChI=1S/C21H26N2O4S/c1-16(2)18-5-9-20(10-6-18)28(25,26)23-14-12-22(13-15-23)21(24)11-8-19-7-4-17(3)27-19/h4-11,16H,12-15H2,1-3H3/b11-8+
InChIKeyYCIZWOKWZKLSFV-DHZHZOJOSA-N
MW402.52 g/mol
LogP3.26
Rot. Bonds5

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

(E)-3-(5-methylfuran-2-yl)-1-[4-(4-propan-2-ylphenyl)sulfonylpiperazin-1-yl]prop-2-en-1-one (PubChem CID 26267131) has the molecular formula C21H26N2O4S and a molecular weight of 402.52 g/mol. Its IUPAC name is (E)-3-(5-methylfuran-2-yl)-1-[4-(4-propan-2-ylphenyl)sulfonylpiperazin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(5-methylfuran-2-yl)-1-[4-(4-propan-2-ylphenyl)sulfonylpiperazin-1-yl]prop-2-en-1-one
PubChem CID26267131
Molecular FormulaC21H26N2O4S
Molecular Weight402.52 g/mol
Exact Mass402.16
IUPAC Name(E)-3-(5-methylfuran-2-yl)-1-[4-(4-propan-2-ylphenyl)sulfonylpiperazin-1-yl]prop-2-en-1-one
SMILESCc1ccc(/C=C/C(=O)N2CCN(S(=O)(=O)c3ccc(C(C)C)cc3)CC2)o1
InChIInChI=1S/C21H26N2O4S/c1-16(2)18-5-9-20(10-6-18)28(25,26)23-14-12-22(13-15-23)21(24)11-8-19-7-4-17(3)27-19/h4-11,16H,12-15H2,1-3H3/b11-8+
InChIKeyYCIZWOKWZKLSFV-DHZHZOJOSA-N
XLogP3.26
TPSA70.83 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.52
LogP ≤ 53.26
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

(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
3-(furan-2-yl)-1-[4-(4-propan-2-ylphenyl)sulfonylpiperazin-1-yl]prop-2-en-1-one
CID 78288616
(E)-1-[4-(2-chlorophenyl)sulfonylpiperazin-1-yl]-3-(5-methylfuran-2-yl)prop-2-en-1-one
CID 26757311
(5-methylfuran-2-yl)-[4-(4-propan-2-ylphenyl)sulfonylpiperazin-1-yl]methanone
CID 9344084
(E)-1-[4-(4-propan-2-ylphenyl)sulfonylpiperazin-1-yl]-3-pyridin-4-ylprop-2-en-1-one
CID 39585313
(E)-3-(5-methylfuran-2-yl)-1-[4-(2,3,5,6-tetramethylphenyl)sulfonylpiperazin-1-yl]prop-2-en-1-one
CID 2674119
3-(5-methylfuran-2-yl)-1-(4-methylpiperazin-1-yl)prop-2-en-1-one
CID 4198718
1-[4-(4-propan-2-ylphenyl)sulfonylpiperazin-1-yl]ethanone
CID 3872906
3-(2-nitrophenyl)-1-[4-(4-propan-2-ylphenyl)sulfonylpiperazin-1-yl]prop-2-en-1-one
CID 78781033
(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

Frequently Asked Questions

What is the IUPAC name of (E)-3-(5-methylfuran-2-yl)-1-[4-(4-propan-2-ylphenyl)sulfonylpiperazin-1-yl]prop-2-en-1-one?
The IUPAC name of (E)-3-(5-methylfuran-2-yl)-1-[4-(4-propan-2-ylphenyl)sulfonylpiperazin-1-yl]prop-2-en-1-one (CID 26267131) is (E)-3-(5-methylfuran-2-yl)-1-[4-(4-propan-2-ylphenyl)sulfonylpiperazin-1-yl]prop-2-en-1-one.
What is the SMILES notation for (E)-3-(5-methylfuran-2-yl)-1-[4-(4-propan-2-ylphenyl)sulfonylpiperazin-1-yl]prop-2-en-1-one?
The canonical SMILES for (E)-3-(5-methylfuran-2-yl)-1-[4-(4-propan-2-ylphenyl)sulfonylpiperazin-1-yl]prop-2-en-1-one is Cc1ccc(/C=C/C(=O)N2CCN(S(=O)(=O)c3ccc(C(C)C)cc3)CC2)o1.
What is the InChIKey of (E)-3-(5-methylfuran-2-yl)-1-[4-(4-propan-2-ylphenyl)sulfonylpiperazin-1-yl]prop-2-en-1-one?
The InChIKey is YCIZWOKWZKLSFV-DHZHZOJOSA-N. The full InChI is InChI=1S/C21H26N2O4S/c1-16(2)18-5-9-20(10-6-18)28(25,26)23-14-12-22(13-15-23)21(24)11-8-19-7-4-17(3)27-19/h4-11,16H,12-15H2,1-3H3/b11-8+.
What are the key properties of (E)-3-(5-methylfuran-2-yl)-1-[4-(4-propan-2-ylphenyl)sulfonylpiperazin-1-yl]prop-2-en-1-one?
(E)-3-(5-methylfuran-2-yl)-1-[4-(4-propan-2-ylphenyl)sulfonylpiperazin-1-yl]prop-2-en-1-one has a molecular weight of 402.52 g/mol, XLogP of 3.26, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(5-methylfuran-2-yl)-1-[4-(4-propan-2-ylphenyl)sulfonylpiperazin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 26267131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).