(E)-3-(5-methylfuran-2-yl)-1-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)prop-2-en-1-one

C22H22N2O4S — CID 2471355

IUPAC(E)-3-(5-methylfuran-2-yl)-1-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)prop-2-en-1-one
SMILESCc1ccc(/C=C/C(=O)N2CCN(S(=O)(=O)c3ccc4ccccc4c3)CC2)o1
InChIInChI=1S/C22H22N2O4S/c1-17-6-8-20(28-17)9-11-22(25)23-12-14-24(15-13-23)29(26,27)21-10-7-18-4-2-3-5-19(18)16-21/h2-11,16H,12-15H2,1H3/b11-9+
InChIKeyAOFRUXVKIGRJEA-PKNBQFBNSA-N
MW410.50 g/mol
LogP3.29
Rot. Bonds4

About (E)-3-(5-methylfuran-2-yl)-1-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)prop-2-en-1-one

(E)-3-(5-methylfuran-2-yl)-1-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)prop-2-en-1-one (PubChem CID 2471355) has the molecular formula C22H22N2O4S and a molecular weight of 410.50 g/mol. Its IUPAC name is (E)-3-(5-methylfuran-2-yl)-1-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(5-methylfuran-2-yl)-1-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)prop-2-en-1-one
PubChem CID2471355
Molecular FormulaC22H22N2O4S
Molecular Weight410.50 g/mol
Exact Mass410.13
IUPAC Name(E)-3-(5-methylfuran-2-yl)-1-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)prop-2-en-1-one
SMILESCc1ccc(/C=C/C(=O)N2CCN(S(=O)(=O)c3ccc4ccccc4c3)CC2)o1
InChIInChI=1S/C22H22N2O4S/c1-17-6-8-20(28-17)9-11-22(25)23-12-14-24(15-13-23)29(26,27)21-10-7-18-4-2-3-5-19(18)16-21/h2-11,16H,12-15H2,1H3/b11-9+
InChIKeyAOFRUXVKIGRJEA-PKNBQFBNSA-N
XLogP3.29
TPSA70.83 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.50
LogP ≤ 53.29
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)-3-(5-methylfuran-2-yl)-1-[4-(4-propan-2-ylphenyl)sulfonylpiperazin-1-yl]prop-2-en-1-one
CID 26267131
(E)-1-[4-(4-acetylphenyl)sulfonylpiperazin-1-yl]-3-(5-methylfuran-2-yl)prop-2-en-1-one
CID 26072627
(E)-1-[4-(2-chlorophenyl)sulfonylpiperazin-1-yl]-3-(5-methylfuran-2-yl)prop-2-en-1-one
CID 26757311
(E)-3-(5-methylfuran-2-yl)-1-[4-(2,3,5,6-tetramethylphenyl)sulfonylpiperazin-1-yl]prop-2-en-1-one
CID 2674119
(E)-3-(1-benzofuran-2-yl)-1-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]prop-2-en-1-one
CID 33315906
3-(1,3-benzodioxol-5-yl)-1-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)prop-2-en-1-one
CID 4881864
1-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)-3-[3-(trifluoromethyl)phenyl]prop-2-en-1-one
CID 4799546
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-[4-(3-acetylphenyl)sulfonylpiperazin-1-yl]-3-(5-bromofuran-2-yl)prop-2-en-1-one
CID 33263503
(Z)-1-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-3-(5-methylfuran-2-yl)prop-2-en-1-one
CID 99115950
(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-naphthalen-2-ylsulfonylpiperazin-1-yl)prop-2-en-1-one?
The IUPAC name of (E)-3-(5-methylfuran-2-yl)-1-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)prop-2-en-1-one (CID 2471355) is (E)-3-(5-methylfuran-2-yl)-1-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)prop-2-en-1-one.
What is the SMILES notation for (E)-3-(5-methylfuran-2-yl)-1-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)prop-2-en-1-one?
The canonical SMILES for (E)-3-(5-methylfuran-2-yl)-1-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)prop-2-en-1-one is Cc1ccc(/C=C/C(=O)N2CCN(S(=O)(=O)c3ccc4ccccc4c3)CC2)o1.
What is the InChIKey of (E)-3-(5-methylfuran-2-yl)-1-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)prop-2-en-1-one?
The InChIKey is AOFRUXVKIGRJEA-PKNBQFBNSA-N. The full InChI is InChI=1S/C22H22N2O4S/c1-17-6-8-20(28-17)9-11-22(25)23-12-14-24(15-13-23)29(26,27)21-10-7-18-4-2-3-5-19(18)16-21/h2-11,16H,12-15H2,1H3/b11-9+.
What are the key properties of (E)-3-(5-methylfuran-2-yl)-1-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)prop-2-en-1-one?
(E)-3-(5-methylfuran-2-yl)-1-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)prop-2-en-1-one has a molecular weight of 410.50 g/mol, XLogP of 3.29, 4 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-naphthalen-2-ylsulfonylpiperazin-1-yl)prop-2-en-1-one is sourced from PubChem (CID 2471355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).