5-(azetidin-3-yl)-2-methoxypyridine;4-methylbenzenesulfonic acid

C16H20N2O4S — CID 162320329

IUPAC5-(azetidin-3-yl)-2-methoxypyridine;4-methylbenzenesulfonic acid
SMILESCOc1ccc(C2CNC2)cn1.Cc1ccc(S(=O)(=O)O)cc1
InChIInChI=1S/C9H12N2O.C7H8O3S/c1-12-9-3-2-7(6-11-9)8-4-10-5-8;1-6-2-4-7(5-3-6)11(8,9)10/h2-3,6,8,10H,4-5H2,1H3;2-5H,1H3,(H,8,9,10)
InChIKeySYXSEHFXEPAXQR-UHFFFAOYSA-N
MW336.41 g/mol
LogP2.02
Rot. Bonds3

About 5-(azetidin-3-yl)-2-methoxypyridine;4-methylbenzenesulfonic acid

5-(azetidin-3-yl)-2-methoxypyridine;4-methylbenzenesulfonic acid (PubChem CID 162320329) has the molecular formula C16H20N2O4S and a molecular weight of 336.41 g/mol. Its IUPAC name is 5-(azetidin-3-yl)-2-methoxypyridine;4-methylbenzenesulfonic acid.

Molecular Properties

Compound Name5-(azetidin-3-yl)-2-methoxypyridine;4-methylbenzenesulfonic acid
PubChem CID162320329
Molecular FormulaC16H20N2O4S
Molecular Weight336.41 g/mol
Exact Mass336.11
IUPAC Name5-(azetidin-3-yl)-2-methoxypyridine;4-methylbenzenesulfonic acid
SMILESCOc1ccc(C2CNC2)cn1.Cc1ccc(S(=O)(=O)O)cc1
InChIInChI=1S/C9H12N2O.C7H8O3S/c1-12-9-3-2-7(6-11-9)8-4-10-5-8;1-6-2-4-7(5-3-6)11(8,9)10/h2-3,6,8,10H,4-5H2,1H3;2-5H,1H3,(H,8,9,10)
InChIKeySYXSEHFXEPAXQR-UHFFFAOYSA-N
XLogP2.02
TPSA88.52 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.41
LogP ≤ 52.02
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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Related Compounds

4-methoxy-N-[2-(4-pyridinyl)ethyl]benzenesulfonamide
CID 688003
4-methoxy-N-(pyridin-3-ylmethyl)benzenesulfonamide
CID 809740
4-methoxy-N-{[1-(pyridin-3-ylmethyl)piperidin-3-yl]methyl}benzenesulfonamide
CID 16189549
2-Methoxy-5-[5-(4-methylsulfonylphenyl)-3-pyridyl]pyridine
CID 72711194
N,N-dibenzyl-2-methoxypyridine-3-sulfonamide
CID 162647773
5-(3,6-dihydro-2H-pyran-4-yl)-2-methoxy-N-phenylpyridine-3-sulfonamide
CID 164610523
US11026958, Example G4
CID 156152598
4-Methoxy-N-(4-pyridinylmethyl)benzenesulfonamide
CID 1104489
2-ethoxy-4-methyl-N-(3-pyridinylmethyl)benzenesulfonamide
CID 16004540
1-(4-Methoxybenzyl)pyridinium p-toluenesulfonate
CID 139073365
2-fluoro-N-[(2-methoxy-4-pyridinyl)methyl]-5-methylbenzenesulfonamide
CID 39630555
3-Fluoro-4-(2-methoxypyridin-3-yl)benzenesulfonamide
CID 56706302

Frequently Asked Questions

What is the IUPAC name of 5-(azetidin-3-yl)-2-methoxypyridine;4-methylbenzenesulfonic acid?
The IUPAC name of 5-(azetidin-3-yl)-2-methoxypyridine;4-methylbenzenesulfonic acid (CID 162320329) is 5-(azetidin-3-yl)-2-methoxypyridine;4-methylbenzenesulfonic acid.
What is the SMILES notation for 5-(azetidin-3-yl)-2-methoxypyridine;4-methylbenzenesulfonic acid?
The canonical SMILES for 5-(azetidin-3-yl)-2-methoxypyridine;4-methylbenzenesulfonic acid is COc1ccc(C2CNC2)cn1.Cc1ccc(S(=O)(=O)O)cc1.
What is the InChIKey of 5-(azetidin-3-yl)-2-methoxypyridine;4-methylbenzenesulfonic acid?
The InChIKey is SYXSEHFXEPAXQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N2O.C7H8O3S/c1-12-9-3-2-7(6-11-9)8-4-10-5-8;1-6-2-4-7(5-3-6)11(8,9)10/h2-3,6,8,10H,4-5H2,1H3;2-5H,1H3,(H,8,9,10).
What are the key properties of 5-(azetidin-3-yl)-2-methoxypyridine;4-methylbenzenesulfonic acid?
5-(azetidin-3-yl)-2-methoxypyridine;4-methylbenzenesulfonic acid has a molecular weight of 336.41 g/mol, XLogP of 2.02, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(azetidin-3-yl)-2-methoxypyridine;4-methylbenzenesulfonic acid is sourced from PubChem (CID 162320329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).