(E)-3-(furan-2-yl)-1-(4-methylsulfonylpiperidin-1-yl)prop-2-en-1-one

C13H17NO4S — CID 71805643

IUPAC(E)-3-(furan-2-yl)-1-(4-methylsulfonylpiperidin-1-yl)prop-2-en-1-one
SMILESCS(=O)(=O)C1CCN(C(=O)/C=C/c2ccco2)CC1
InChIInChI=1S/C13H17NO4S/c1-19(16,17)12-6-8-14(9-7-12)13(15)5-4-11-3-2-10-18-11/h2-5,10,12H,6-9H2,1H3/b5-4+
InChIKeyRKQQVDOUBNEBEB-SNAWJCMRSA-N
MW283.35 g/mol
LogP1.33
Rot. Bonds3

About (E)-3-(furan-2-yl)-1-(4-methylsulfonylpiperidin-1-yl)prop-2-en-1-one

(E)-3-(furan-2-yl)-1-(4-methylsulfonylpiperidin-1-yl)prop-2-en-1-one (PubChem CID 71805643) has the molecular formula C13H17NO4S and a molecular weight of 283.35 g/mol. Its IUPAC name is (E)-3-(furan-2-yl)-1-(4-methylsulfonylpiperidin-1-yl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(furan-2-yl)-1-(4-methylsulfonylpiperidin-1-yl)prop-2-en-1-one
PubChem CID71805643
Molecular FormulaC13H17NO4S
Molecular Weight283.35 g/mol
Exact Mass283.09
IUPAC Name(E)-3-(furan-2-yl)-1-(4-methylsulfonylpiperidin-1-yl)prop-2-en-1-one
SMILESCS(=O)(=O)C1CCN(C(=O)/C=C/c2ccco2)CC1
InChIInChI=1S/C13H17NO4S/c1-19(16,17)12-6-8-14(9-7-12)13(15)5-4-11-3-2-10-18-11/h2-5,10,12H,6-9H2,1H3/b5-4+
InChIKeyRKQQVDOUBNEBEB-SNAWJCMRSA-N
XLogP1.33
TPSA67.59 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.35
LogP ≤ 51.33
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-(furan-2-yl)-1-(4-methylsulfonylpiperazin-1-yl)prop-2-en-1-one
CID 45497154
(E)-1-[4-(4-fluorophenyl)sulfonylpiperidin-1-yl]-3-(furan-2-yl)prop-2-en-1-one
CID 71808788
3-(furan-2-yl)-1-[4-(2-methoxyethyl)piperidin-1-yl]prop-2-en-1-one
CID 171136537
3-(furan-2-yl)-1-(4-methylpiperazin-1-yl)prop-2-en-1-one
CID 963828
(E)-3-(furan-2-yl)-1-[3-(methylamino)pyrrolidin-1-yl]prop-2-en-1-one
CID 81469240
1-[(E)-3-(furan-2-yl)prop-2-enoyl]pyrrolidine-3-carboxylic acid
CID 63007276
(E)-3-(furan-2-yl)-1-[3-(1-hydroxyethyl)pyrrolidin-1-yl]prop-2-en-1-one
CID 112627186
methyl 1-[3-(furan-2-yl)prop-2-enoyl]pyrrolidine-3-carboxylate
CID 78968036
3-(furan-2-yl)-1-[4-[hydroxy(phenyl)methyl]piperidin-1-yl]prop-2-en-1-one
CID 110887300
3-[1-[3-(furan-2-yl)prop-2-enoyl]piperidin-4-yl]-5-methyl-1,3-oxazolidin-2-one
CID 3860372
2-[1-[3-(furan-2-yl)prop-2-enoyl]pyrrolidin-3-yl]acetic acid
CID 77104443
(E)-1-[(7S)-1,1-dioxo-7-phenyl-1,4-thiazepan-4-yl]-3-(furan-2-yl)prop-2-en-1-one
CID 129356062

Frequently Asked Questions

What is the IUPAC name of (E)-3-(furan-2-yl)-1-(4-methylsulfonylpiperidin-1-yl)prop-2-en-1-one?
The IUPAC name of (E)-3-(furan-2-yl)-1-(4-methylsulfonylpiperidin-1-yl)prop-2-en-1-one (CID 71805643) is (E)-3-(furan-2-yl)-1-(4-methylsulfonylpiperidin-1-yl)prop-2-en-1-one.
What is the SMILES notation for (E)-3-(furan-2-yl)-1-(4-methylsulfonylpiperidin-1-yl)prop-2-en-1-one?
The canonical SMILES for (E)-3-(furan-2-yl)-1-(4-methylsulfonylpiperidin-1-yl)prop-2-en-1-one is CS(=O)(=O)C1CCN(C(=O)/C=C/c2ccco2)CC1.
What is the InChIKey of (E)-3-(furan-2-yl)-1-(4-methylsulfonylpiperidin-1-yl)prop-2-en-1-one?
The InChIKey is RKQQVDOUBNEBEB-SNAWJCMRSA-N. The full InChI is InChI=1S/C13H17NO4S/c1-19(16,17)12-6-8-14(9-7-12)13(15)5-4-11-3-2-10-18-11/h2-5,10,12H,6-9H2,1H3/b5-4+.
What are the key properties of (E)-3-(furan-2-yl)-1-(4-methylsulfonylpiperidin-1-yl)prop-2-en-1-one?
(E)-3-(furan-2-yl)-1-(4-methylsulfonylpiperidin-1-yl)prop-2-en-1-one has a molecular weight of 283.35 g/mol, XLogP of 1.33, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(furan-2-yl)-1-(4-methylsulfonylpiperidin-1-yl)prop-2-en-1-one is sourced from PubChem (CID 71805643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).