1-[3-(4-methoxyphenyl)sulfonylazetidin-1-yl]ethanone

C12H15NO4S — CID 90593278

IUPAC1-[3-(4-methoxyphenyl)sulfonylazetidin-1-yl]ethanone
SMILESCOc1ccc(S(=O)(=O)C2CN(C(C)=O)C2)cc1
InChIInChI=1S/C12H15NO4S/c1-9(14)13-7-12(8-13)18(15,16)11-5-3-10(17-2)4-6-11/h3-6,12H,7-8H2,1-2H3
InChIKeyUBKSPYNTTKMKEQ-UHFFFAOYSA-N
MW269.32 g/mol
LogP0.70
Rot. Bonds3

About 1-[3-(4-methoxyphenyl)sulfonylazetidin-1-yl]ethanone

1-[3-(4-methoxyphenyl)sulfonylazetidin-1-yl]ethanone (PubChem CID 90593278) has the molecular formula C12H15NO4S and a molecular weight of 269.32 g/mol. Its IUPAC name is 1-[3-(4-methoxyphenyl)sulfonylazetidin-1-yl]ethanone.

Molecular Properties

Compound Name1-[3-(4-methoxyphenyl)sulfonylazetidin-1-yl]ethanone
PubChem CID90593278
Molecular FormulaC12H15NO4S
Molecular Weight269.32 g/mol
Exact Mass269.07
IUPAC Name1-[3-(4-methoxyphenyl)sulfonylazetidin-1-yl]ethanone
SMILESCOc1ccc(S(=O)(=O)C2CN(C(C)=O)C2)cc1
InChIInChI=1S/C12H15NO4S/c1-9(14)13-7-12(8-13)18(15,16)11-5-3-10(17-2)4-6-11/h3-6,12H,7-8H2,1-2H3
InChIKeyUBKSPYNTTKMKEQ-UHFFFAOYSA-N
XLogP0.70
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.32
LogP ≤ 50.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(4-methoxyphenyl)sulfonylazetidin-1-yl]ethanone?
The IUPAC name of 1-[3-(4-methoxyphenyl)sulfonylazetidin-1-yl]ethanone (CID 90593278) is 1-[3-(4-methoxyphenyl)sulfonylazetidin-1-yl]ethanone.
What is the SMILES notation for 1-[3-(4-methoxyphenyl)sulfonylazetidin-1-yl]ethanone?
The canonical SMILES for 1-[3-(4-methoxyphenyl)sulfonylazetidin-1-yl]ethanone is COc1ccc(S(=O)(=O)C2CN(C(C)=O)C2)cc1.
What is the InChIKey of 1-[3-(4-methoxyphenyl)sulfonylazetidin-1-yl]ethanone?
The InChIKey is UBKSPYNTTKMKEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO4S/c1-9(14)13-7-12(8-13)18(15,16)11-5-3-10(17-2)4-6-11/h3-6,12H,7-8H2,1-2H3.
What are the key properties of 1-[3-(4-methoxyphenyl)sulfonylazetidin-1-yl]ethanone?
1-[3-(4-methoxyphenyl)sulfonylazetidin-1-yl]ethanone has a molecular weight of 269.32 g/mol, XLogP of 0.70, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(4-methoxyphenyl)sulfonylazetidin-1-yl]ethanone is sourced from PubChem (CID 90593278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).