4-(2,2-dimethylpropylsulfonylmethyl)-2-ethoxypyridine

C13H21NO3S — CID 167925497

IUPAC4-(2,2-dimethylpropylsulfonylmethyl)-2-ethoxypyridine
SMILESCCOc1cc(CS(=O)(=O)CC(C)(C)C)ccn1
InChIInChI=1S/C13H21NO3S/c1-5-17-12-8-11(6-7-14-12)9-18(15,16)10-13(2,3)4/h6-8H,5,9-10H2,1-4H3
InChIKeyXAJMOXNQYUOAPV-UHFFFAOYSA-N
MW271.38 g/mol
LogP2.44
Rot. Bonds5

About 4-(2,2-dimethylpropylsulfonylmethyl)-2-ethoxypyridine

4-(2,2-dimethylpropylsulfonylmethyl)-2-ethoxypyridine (PubChem CID 167925497) has the molecular formula C13H21NO3S and a molecular weight of 271.38 g/mol. Its IUPAC name is 4-(2,2-dimethylpropylsulfonylmethyl)-2-ethoxypyridine.

Molecular Properties

Compound Name4-(2,2-dimethylpropylsulfonylmethyl)-2-ethoxypyridine
PubChem CID167925497
Molecular FormulaC13H21NO3S
Molecular Weight271.38 g/mol
Exact Mass271.12
IUPAC Name4-(2,2-dimethylpropylsulfonylmethyl)-2-ethoxypyridine
SMILESCCOc1cc(CS(=O)(=O)CC(C)(C)C)ccn1
InChIInChI=1S/C13H21NO3S/c1-5-17-12-8-11(6-7-14-12)9-18(15,16)10-13(2,3)4/h6-8H,5,9-10H2,1-4H3
InChIKeyXAJMOXNQYUOAPV-UHFFFAOYSA-N
XLogP2.44
TPSA56.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.38
LogP ≤ 52.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-[(dimethylsulfamoylamino)methyl]-2-ethoxypyridine
CID 75416252
2-(2-ethoxy-4-pyridinyl)-N-methylethanamine
CID 83875505
2-[(2-methoxy-4-pyridinyl)methylamino]-N-(2-methylbutan-2-yl)propanamide
CID 62990435
4-bromo-2-ethoxypyridine
CID 2762557
ethyl 2-[(4-ethyl-2-pyridinyl)oxy]-2-methylpropanoate
CID 154931055
(2-ethoxy-4-pyridinyl)-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyborinic acid
CID 67079492
1-[2-(3,3-dimethylbutoxy)-4-pyridinyl]-N-methylmethanamine
CID 66225919
2-[(2-methoxy-4-pyridinyl)methylsulfamoyl]propanoic acid
CID 55141905
2-chloro-4-iodopyridine;2-ethoxy-4-iodopyridine
CID 158706729
1-[(2-ethoxy-4-pyridinyl)methyl]-2-methyl-3-propan-2-ylguanidine;hydroiodide
CID 111125868
N-[(2-methoxy-4-pyridinyl)methyl]-3,3-dimethylbutan-2-amine
CID 115708940
4-(2-methylpropylsulfonylmethyl)pyridine-2-carbonitrile
CID 64689751

Frequently Asked Questions

What is the IUPAC name of 4-(2,2-dimethylpropylsulfonylmethyl)-2-ethoxypyridine?
The IUPAC name of 4-(2,2-dimethylpropylsulfonylmethyl)-2-ethoxypyridine (CID 167925497) is 4-(2,2-dimethylpropylsulfonylmethyl)-2-ethoxypyridine.
What is the SMILES notation for 4-(2,2-dimethylpropylsulfonylmethyl)-2-ethoxypyridine?
The canonical SMILES for 4-(2,2-dimethylpropylsulfonylmethyl)-2-ethoxypyridine is CCOc1cc(CS(=O)(=O)CC(C)(C)C)ccn1.
What is the InChIKey of 4-(2,2-dimethylpropylsulfonylmethyl)-2-ethoxypyridine?
The InChIKey is XAJMOXNQYUOAPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NO3S/c1-5-17-12-8-11(6-7-14-12)9-18(15,16)10-13(2,3)4/h6-8H,5,9-10H2,1-4H3.
What are the key properties of 4-(2,2-dimethylpropylsulfonylmethyl)-2-ethoxypyridine?
4-(2,2-dimethylpropylsulfonylmethyl)-2-ethoxypyridine has a molecular weight of 271.38 g/mol, XLogP of 2.44, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,2-dimethylpropylsulfonylmethyl)-2-ethoxypyridine is sourced from PubChem (CID 167925497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).