1-[4-[3-fluoro-1-(2-methylsulfonylacetyl)azetidin-3-yl]phenyl]but-2-en-1-one

C16H18FNO4S — CID 151262814

IUPAC1-[4-[3-fluoro-1-(2-methylsulfonylacetyl)azetidin-3-yl]phenyl]but-2-en-1-one
SMILESCC=CC(=O)c1ccc(C2(F)CN(C(=O)CS(C)(=O)=O)C2)cc1
InChIInChI=1S/C16H18FNO4S/c1-3-4-14(19)12-5-7-13(8-6-12)16(17)10-18(11-16)15(20)9-23(2,21)22/h3-8H,9-11H2,1-2H3
InChIKeyNURXGCKVLHLXNP-UHFFFAOYSA-N
MW339.39 g/mol
LogP1.50
Rot. Bonds5

About 1-[4-[3-fluoro-1-(2-methylsulfonylacetyl)azetidin-3-yl]phenyl]but-2-en-1-one

1-[4-[3-fluoro-1-(2-methylsulfonylacetyl)azetidin-3-yl]phenyl]but-2-en-1-one (PubChem CID 151262814) has the molecular formula C16H18FNO4S and a molecular weight of 339.39 g/mol. Its IUPAC name is 1-[4-[3-fluoro-1-(2-methylsulfonylacetyl)azetidin-3-yl]phenyl]but-2-en-1-one.

Molecular Properties

Compound Name1-[4-[3-fluoro-1-(2-methylsulfonylacetyl)azetidin-3-yl]phenyl]but-2-en-1-one
PubChem CID151262814
Molecular FormulaC16H18FNO4S
Molecular Weight339.39 g/mol
Exact Mass339.09
IUPAC Name1-[4-[3-fluoro-1-(2-methylsulfonylacetyl)azetidin-3-yl]phenyl]but-2-en-1-one
SMILESCC=CC(=O)c1ccc(C2(F)CN(C(=O)CS(C)(=O)=O)C2)cc1
InChIInChI=1S/C16H18FNO4S/c1-3-4-14(19)12-5-7-13(8-6-12)16(17)10-18(11-16)15(20)9-23(2,21)22/h3-8H,9-11H2,1-2H3
InChIKeyNURXGCKVLHLXNP-UHFFFAOYSA-N
XLogP1.50
TPSA71.52 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.39
LogP ≤ 51.50
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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Frequently Asked Questions

What is the IUPAC name of 1-[4-[3-fluoro-1-(2-methylsulfonylacetyl)azetidin-3-yl]phenyl]but-2-en-1-one?
The IUPAC name of 1-[4-[3-fluoro-1-(2-methylsulfonylacetyl)azetidin-3-yl]phenyl]but-2-en-1-one (CID 151262814) is 1-[4-[3-fluoro-1-(2-methylsulfonylacetyl)azetidin-3-yl]phenyl]but-2-en-1-one.
What is the SMILES notation for 1-[4-[3-fluoro-1-(2-methylsulfonylacetyl)azetidin-3-yl]phenyl]but-2-en-1-one?
The canonical SMILES for 1-[4-[3-fluoro-1-(2-methylsulfonylacetyl)azetidin-3-yl]phenyl]but-2-en-1-one is CC=CC(=O)c1ccc(C2(F)CN(C(=O)CS(C)(=O)=O)C2)cc1.
What is the InChIKey of 1-[4-[3-fluoro-1-(2-methylsulfonylacetyl)azetidin-3-yl]phenyl]but-2-en-1-one?
The InChIKey is NURXGCKVLHLXNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18FNO4S/c1-3-4-14(19)12-5-7-13(8-6-12)16(17)10-18(11-16)15(20)9-23(2,21)22/h3-8H,9-11H2,1-2H3.
What are the key properties of 1-[4-[3-fluoro-1-(2-methylsulfonylacetyl)azetidin-3-yl]phenyl]but-2-en-1-one?
1-[4-[3-fluoro-1-(2-methylsulfonylacetyl)azetidin-3-yl]phenyl]but-2-en-1-one has a molecular weight of 339.39 g/mol, XLogP of 1.50, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[3-fluoro-1-(2-methylsulfonylacetyl)azetidin-3-yl]phenyl]but-2-en-1-one is sourced from PubChem (CID 151262814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).