[3-[4-(6-methylsulfonyl-3-pyridinyl)phenoxy]azetidin-1-yl] acetate

C17H18N2O5S — CID 91126454

IUPAC[3-[4-(6-methylsulfonyl-3-pyridinyl)phenoxy]azetidin-1-yl] acetate
SMILESCC(=O)ON1CC(Oc2ccc(-c3ccc(S(C)(=O)=O)nc3)cc2)C1
InChIInChI=1S/C17H18N2O5S/c1-12(20)24-19-10-16(11-19)23-15-6-3-13(4-7-15)14-5-8-17(18-9-14)25(2,21)22/h3-9,16H,10-11H2,1-2H3
InChIKeyZVVBNNOGXKRGOO-UHFFFAOYSA-N
MW362.41 g/mol
LogP1.69
Rot. Bonds5

About [3-[4-(6-methylsulfonyl-3-pyridinyl)phenoxy]azetidin-1-yl] acetate

[3-[4-(6-methylsulfonyl-3-pyridinyl)phenoxy]azetidin-1-yl] acetate (PubChem CID 91126454) has the molecular formula C17H18N2O5S and a molecular weight of 362.41 g/mol. Its IUPAC name is [3-[4-(6-methylsulfonyl-3-pyridinyl)phenoxy]azetidin-1-yl] acetate.

Molecular Properties

Compound Name[3-[4-(6-methylsulfonyl-3-pyridinyl)phenoxy]azetidin-1-yl] acetate
PubChem CID91126454
Molecular FormulaC17H18N2O5S
Molecular Weight362.41 g/mol
Exact Mass362.09
IUPAC Name[3-[4-(6-methylsulfonyl-3-pyridinyl)phenoxy]azetidin-1-yl] acetate
SMILESCC(=O)ON1CC(Oc2ccc(-c3ccc(S(C)(=O)=O)nc3)cc2)C1
InChIInChI=1S/C17H18N2O5S/c1-12(20)24-19-10-16(11-19)23-15-6-3-13(4-7-15)14-5-8-17(18-9-14)25(2,21)22/h3-9,16H,10-11H2,1-2H3
InChIKeyZVVBNNOGXKRGOO-UHFFFAOYSA-N
XLogP1.69
TPSA85.80 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.41
LogP ≤ 51.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [3-[4-(6-methylsulfonyl-3-pyridinyl)phenoxy]azetidin-1-yl] acetate?
The IUPAC name of [3-[4-(6-methylsulfonyl-3-pyridinyl)phenoxy]azetidin-1-yl] acetate (CID 91126454) is [3-[4-(6-methylsulfonyl-3-pyridinyl)phenoxy]azetidin-1-yl] acetate.
What is the SMILES notation for [3-[4-(6-methylsulfonyl-3-pyridinyl)phenoxy]azetidin-1-yl] acetate?
The canonical SMILES for [3-[4-(6-methylsulfonyl-3-pyridinyl)phenoxy]azetidin-1-yl] acetate is CC(=O)ON1CC(Oc2ccc(-c3ccc(S(C)(=O)=O)nc3)cc2)C1.
What is the InChIKey of [3-[4-(6-methylsulfonyl-3-pyridinyl)phenoxy]azetidin-1-yl] acetate?
The InChIKey is ZVVBNNOGXKRGOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2O5S/c1-12(20)24-19-10-16(11-19)23-15-6-3-13(4-7-15)14-5-8-17(18-9-14)25(2,21)22/h3-9,16H,10-11H2,1-2H3.
What are the key properties of [3-[4-(6-methylsulfonyl-3-pyridinyl)phenoxy]azetidin-1-yl] acetate?
[3-[4-(6-methylsulfonyl-3-pyridinyl)phenoxy]azetidin-1-yl] acetate has a molecular weight of 362.41 g/mol, XLogP of 1.69, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[4-(6-methylsulfonyl-3-pyridinyl)phenoxy]azetidin-1-yl] acetate is sourced from PubChem (CID 91126454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).