2-(azetidin-3-ylmethylsulfanyl)-1-(4-methylsulfonylpiperazin-1-yl)ethanone

C11H21N3O3S2 — CID 66288875

IUPAC2-(azetidin-3-ylmethylsulfanyl)-1-(4-methylsulfonylpiperazin-1-yl)ethanone
SMILESCS(=O)(=O)N1CCN(C(=O)CSCC2CNC2)CC1
InChIInChI=1S/C11H21N3O3S2/c1-19(16,17)14-4-2-13(3-5-14)11(15)9-18-8-10-6-12-7-10/h10,12H,2-9H2,1H3
InChIKeyCHUCYJNCLXDSCR-UHFFFAOYSA-N
MW307.44 g/mol
LogP-0.96
Rot. Bonds5

About 2-(azetidin-3-ylmethylsulfanyl)-1-(4-methylsulfonylpiperazin-1-yl)ethanone

2-(azetidin-3-ylmethylsulfanyl)-1-(4-methylsulfonylpiperazin-1-yl)ethanone (PubChem CID 66288875) has the molecular formula C11H21N3O3S2 and a molecular weight of 307.44 g/mol. Its IUPAC name is 2-(azetidin-3-ylmethylsulfanyl)-1-(4-methylsulfonylpiperazin-1-yl)ethanone.

Molecular Properties

Compound Name2-(azetidin-3-ylmethylsulfanyl)-1-(4-methylsulfonylpiperazin-1-yl)ethanone
PubChem CID66288875
Molecular FormulaC11H21N3O3S2
Molecular Weight307.44 g/mol
Exact Mass307.10
IUPAC Name2-(azetidin-3-ylmethylsulfanyl)-1-(4-methylsulfonylpiperazin-1-yl)ethanone
SMILESCS(=O)(=O)N1CCN(C(=O)CSCC2CNC2)CC1
InChIInChI=1S/C11H21N3O3S2/c1-19(16,17)14-4-2-13(3-5-14)11(15)9-18-8-10-6-12-7-10/h10,12H,2-9H2,1H3
InChIKeyCHUCYJNCLXDSCR-UHFFFAOYSA-N
XLogP-0.96
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.44
LogP ≤ 5-0.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(azetidin-3-ylmethylsulfanyl)-1-(4-methylsulfonylpiperazin-1-yl)ethanone?
The IUPAC name of 2-(azetidin-3-ylmethylsulfanyl)-1-(4-methylsulfonylpiperazin-1-yl)ethanone (CID 66288875) is 2-(azetidin-3-ylmethylsulfanyl)-1-(4-methylsulfonylpiperazin-1-yl)ethanone.
What is the SMILES notation for 2-(azetidin-3-ylmethylsulfanyl)-1-(4-methylsulfonylpiperazin-1-yl)ethanone?
The canonical SMILES for 2-(azetidin-3-ylmethylsulfanyl)-1-(4-methylsulfonylpiperazin-1-yl)ethanone is CS(=O)(=O)N1CCN(C(=O)CSCC2CNC2)CC1.
What is the InChIKey of 2-(azetidin-3-ylmethylsulfanyl)-1-(4-methylsulfonylpiperazin-1-yl)ethanone?
The InChIKey is CHUCYJNCLXDSCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21N3O3S2/c1-19(16,17)14-4-2-13(3-5-14)11(15)9-18-8-10-6-12-7-10/h10,12H,2-9H2,1H3.
What are the key properties of 2-(azetidin-3-ylmethylsulfanyl)-1-(4-methylsulfonylpiperazin-1-yl)ethanone?
2-(azetidin-3-ylmethylsulfanyl)-1-(4-methylsulfonylpiperazin-1-yl)ethanone has a molecular weight of 307.44 g/mol, XLogP of -0.96, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(azetidin-3-ylmethylsulfanyl)-1-(4-methylsulfonylpiperazin-1-yl)ethanone is sourced from PubChem (CID 66288875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).