(E)-3-(4-chlorophenyl)-1-[3-(furan-2-ylmethylsulfonyl)azetidin-1-yl]prop-2-en-1-one

C17H16ClNO4S — CID 90594584

IUPAC(E)-3-(4-chlorophenyl)-1-[3-(furan-2-ylmethylsulfonyl)azetidin-1-yl]prop-2-en-1-one
SMILESO=C(/C=C/c1ccc(Cl)cc1)N1CC(S(=O)(=O)Cc2ccco2)C1
InChIInChI=1S/C17H16ClNO4S/c18-14-6-3-13(4-7-14)5-8-17(20)19-10-16(11-19)24(21,22)12-15-2-1-9-23-15/h1-9,16H,10-12H2/b8-5+
InChIKeyLONNFUGRMFOGOE-VMPITWQZSA-N
MW365.84 g/mol
LogP2.77
Rot. Bonds5

About (E)-3-(4-chlorophenyl)-1-[3-(furan-2-ylmethylsulfonyl)azetidin-1-yl]prop-2-en-1-one

(E)-3-(4-chlorophenyl)-1-[3-(furan-2-ylmethylsulfonyl)azetidin-1-yl]prop-2-en-1-one (PubChem CID 90594584) has the molecular formula C17H16ClNO4S and a molecular weight of 365.84 g/mol. Its IUPAC name is (E)-3-(4-chlorophenyl)-1-[3-(furan-2-ylmethylsulfonyl)azetidin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(4-chlorophenyl)-1-[3-(furan-2-ylmethylsulfonyl)azetidin-1-yl]prop-2-en-1-one
PubChem CID90594584
Molecular FormulaC17H16ClNO4S
Molecular Weight365.84 g/mol
Exact Mass365.05
IUPAC Name(E)-3-(4-chlorophenyl)-1-[3-(furan-2-ylmethylsulfonyl)azetidin-1-yl]prop-2-en-1-one
SMILESO=C(/C=C/c1ccc(Cl)cc1)N1CC(S(=O)(=O)Cc2ccco2)C1
InChIInChI=1S/C17H16ClNO4S/c18-14-6-3-13(4-7-14)5-8-17(20)19-10-16(11-19)24(21,22)12-15-2-1-9-23-15/h1-9,16H,10-12H2/b8-5+
InChIKeyLONNFUGRMFOGOE-VMPITWQZSA-N
XLogP2.77
TPSA67.59 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.84
LogP ≤ 52.77
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-[3-(furan-2-ylmethylsulfonyl)azetidin-1-yl]-3-thiophen-2-ylprop-2-en-1-one
CID 71809390
(E)-3-(4-chlorophenyl)-1-[3-(2-methylpropylsulfonyl)azetidin-1-yl]prop-2-en-1-one
CID 90594222
(2,4-dichlorophenyl)-[3-(furan-2-ylmethylsulfonyl)azetidin-1-yl]methanone
CID 90594622
2-(2,4-dichlorophenoxy)-1-[3-(furan-2-ylmethylsulfonyl)azetidin-1-yl]ethanone
CID 90594652
1-[(4-chlorophenyl)methylsulfonyl]-3-(furan-2-ylmethylsulfonyl)azetidine
CID 90594792
1-[3-(furan-2-ylmethylsulfonyl)azetidin-1-yl]-3,3-diphenylpropan-1-one
CID 71809429
3-(4-chlorophenyl)-1-(3-hydroxyazetidin-1-yl)prop-2-en-1-one
CID 76982610
[3-(furan-2-ylmethylsulfonyl)azetidin-1-yl]-(4-methylphenyl)methanone
CID 90594657
N-tert-butyl-3-(furan-2-ylmethylsulfonyl)azetidine-1-carboxamide
CID 90594685
3-(furan-2-ylmethylsulfonyl)-N-phenylazetidine-1-carboxamide
CID 90594679
1-(3-aminoazetidin-1-yl)-3-(4-chlorophenyl)prop-2-en-1-one
CID 77061686
1-[3-(furan-2-ylmethylsulfonyl)azetidin-1-yl]-5-phenylpentane-1,5-dione
CID 71809402

Frequently Asked Questions

What is the IUPAC name of (E)-3-(4-chlorophenyl)-1-[3-(furan-2-ylmethylsulfonyl)azetidin-1-yl]prop-2-en-1-one?
The IUPAC name of (E)-3-(4-chlorophenyl)-1-[3-(furan-2-ylmethylsulfonyl)azetidin-1-yl]prop-2-en-1-one (CID 90594584) is (E)-3-(4-chlorophenyl)-1-[3-(furan-2-ylmethylsulfonyl)azetidin-1-yl]prop-2-en-1-one.
What is the SMILES notation for (E)-3-(4-chlorophenyl)-1-[3-(furan-2-ylmethylsulfonyl)azetidin-1-yl]prop-2-en-1-one?
The canonical SMILES for (E)-3-(4-chlorophenyl)-1-[3-(furan-2-ylmethylsulfonyl)azetidin-1-yl]prop-2-en-1-one is O=C(/C=C/c1ccc(Cl)cc1)N1CC(S(=O)(=O)Cc2ccco2)C1.
What is the InChIKey of (E)-3-(4-chlorophenyl)-1-[3-(furan-2-ylmethylsulfonyl)azetidin-1-yl]prop-2-en-1-one?
The InChIKey is LONNFUGRMFOGOE-VMPITWQZSA-N. The full InChI is InChI=1S/C17H16ClNO4S/c18-14-6-3-13(4-7-14)5-8-17(20)19-10-16(11-19)24(21,22)12-15-2-1-9-23-15/h1-9,16H,10-12H2/b8-5+.
What are the key properties of (E)-3-(4-chlorophenyl)-1-[3-(furan-2-ylmethylsulfonyl)azetidin-1-yl]prop-2-en-1-one?
(E)-3-(4-chlorophenyl)-1-[3-(furan-2-ylmethylsulfonyl)azetidin-1-yl]prop-2-en-1-one has a molecular weight of 365.84 g/mol, XLogP of 2.77, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(4-chlorophenyl)-1-[3-(furan-2-ylmethylsulfonyl)azetidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 90594584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).