3-[[(2R)-azetidin-2-yl]methoxy]-5-chloropyridine;4-methylbenzenesulfonic acid

C16H19ClN2O4S — CID 21345183

IUPAC3-[[(2R)-azetidin-2-yl]methoxy]-5-chloropyridine;4-methylbenzenesulfonic acid
SMILESCc1ccc(S(=O)(=O)O)cc1.Clc1cncc(OC[C@H]2CCN2)c1
InChIInChI=1S/C9H11ClN2O.C7H8O3S/c10-7-3-9(5-11-4-7)13-6-8-1-2-12-8;1-6-2-4-7(5-3-6)11(8,9)10/h3-5,8,12H,1-2,6H2;2-5H,1H3,(H,8,9,10)/t8-;/m1./s1
InChIKeyQKUUMWMFUNVPIB-DDWIOCJRSA-N
MW370.86 g/mol
LogP2.72
Rot. Bonds4

About 3-[[(2R)-azetidin-2-yl]methoxy]-5-chloropyridine;4-methylbenzenesulfonic acid

3-[[(2R)-azetidin-2-yl]methoxy]-5-chloropyridine;4-methylbenzenesulfonic acid (PubChem CID 21345183) has the molecular formula C16H19ClN2O4S and a molecular weight of 370.86 g/mol. Its IUPAC name is 3-[[(2R)-azetidin-2-yl]methoxy]-5-chloropyridine;4-methylbenzenesulfonic acid.

Molecular Properties

Compound Name3-[[(2R)-azetidin-2-yl]methoxy]-5-chloropyridine;4-methylbenzenesulfonic acid
PubChem CID21345183
Molecular FormulaC16H19ClN2O4S
Molecular Weight370.86 g/mol
Exact Mass370.08
IUPAC Name3-[[(2R)-azetidin-2-yl]methoxy]-5-chloropyridine;4-methylbenzenesulfonic acid
SMILESCc1ccc(S(=O)(=O)O)cc1.Clc1cncc(OC[C@H]2CCN2)c1
InChIInChI=1S/C9H11ClN2O.C7H8O3S/c10-7-3-9(5-11-4-7)13-6-8-1-2-12-8;1-6-2-4-7(5-3-6)11(8,9)10/h3-5,8,12H,1-2,6H2;2-5H,1H3,(H,8,9,10)/t8-;/m1./s1
InChIKeyQKUUMWMFUNVPIB-DDWIOCJRSA-N
XLogP2.72
TPSA88.52 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.86
LogP ≤ 52.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[[(2R)-azetidin-2-yl]methoxy]-5-chloropyridine;4-methylbenzenesulfonic acid?
The IUPAC name of 3-[[(2R)-azetidin-2-yl]methoxy]-5-chloropyridine;4-methylbenzenesulfonic acid (CID 21345183) is 3-[[(2R)-azetidin-2-yl]methoxy]-5-chloropyridine;4-methylbenzenesulfonic acid.
What is the SMILES notation for 3-[[(2R)-azetidin-2-yl]methoxy]-5-chloropyridine;4-methylbenzenesulfonic acid?
The canonical SMILES for 3-[[(2R)-azetidin-2-yl]methoxy]-5-chloropyridine;4-methylbenzenesulfonic acid is Cc1ccc(S(=O)(=O)O)cc1.Clc1cncc(OC[C@H]2CCN2)c1.
What is the InChIKey of 3-[[(2R)-azetidin-2-yl]methoxy]-5-chloropyridine;4-methylbenzenesulfonic acid?
The InChIKey is QKUUMWMFUNVPIB-DDWIOCJRSA-N. The full InChI is InChI=1S/C9H11ClN2O.C7H8O3S/c10-7-3-9(5-11-4-7)13-6-8-1-2-12-8;1-6-2-4-7(5-3-6)11(8,9)10/h3-5,8,12H,1-2,6H2;2-5H,1H3,(H,8,9,10)/t8-;/m1./s1.
What are the key properties of 3-[[(2R)-azetidin-2-yl]methoxy]-5-chloropyridine;4-methylbenzenesulfonic acid?
3-[[(2R)-azetidin-2-yl]methoxy]-5-chloropyridine;4-methylbenzenesulfonic acid has a molecular weight of 370.86 g/mol, XLogP of 2.72, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(2R)-azetidin-2-yl]methoxy]-5-chloropyridine;4-methylbenzenesulfonic acid is sourced from PubChem (CID 21345183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).