[2-butoxy-5-(4-methylsulfonylphenyl)-6-(oxetan-3-ylmethoxy)-3-pyridinyl]methanol

C21H27NO6S — CID 164610064

IUPAC[2-butoxy-5-(4-methylsulfonylphenyl)-6-(oxetan-3-ylmethoxy)-3-pyridinyl]methanol
SMILESCCCCOc1nc(OCC2COC2)c(-c2ccc(S(C)(=O)=O)cc2)cc1CO
InChIInChI=1S/C21H27NO6S/c1-3-4-9-27-20-17(11-23)10-19(21(22-20)28-14-15-12-26-13-15)16-5-7-18(8-6-16)29(2,24)25/h5-8,10,15,23H,3-4,9,11-14H2,1-2H3
InChIKeyBMLSVSXCXUNNCV-UHFFFAOYSA-N
MW421.52 g/mol
LogP2.85
Rot. Bonds10

About [2-butoxy-5-(4-methylsulfonylphenyl)-6-(oxetan-3-ylmethoxy)-3-pyridinyl]methanol

[2-butoxy-5-(4-methylsulfonylphenyl)-6-(oxetan-3-ylmethoxy)-3-pyridinyl]methanol (PubChem CID 164610064) has the molecular formula C21H27NO6S and a molecular weight of 421.52 g/mol. Its IUPAC name is [2-butoxy-5-(4-methylsulfonylphenyl)-6-(oxetan-3-ylmethoxy)-3-pyridinyl]methanol.

Molecular Properties

Compound Name[2-butoxy-5-(4-methylsulfonylphenyl)-6-(oxetan-3-ylmethoxy)-3-pyridinyl]methanol
PubChem CID164610064
Molecular FormulaC21H27NO6S
Molecular Weight421.52 g/mol
Exact Mass421.16
IUPAC Name[2-butoxy-5-(4-methylsulfonylphenyl)-6-(oxetan-3-ylmethoxy)-3-pyridinyl]methanol
SMILESCCCCOc1nc(OCC2COC2)c(-c2ccc(S(C)(=O)=O)cc2)cc1CO
InChIInChI=1S/C21H27NO6S/c1-3-4-9-27-20-17(11-23)10-19(21(22-20)28-14-15-12-26-13-15)16-5-7-18(8-6-16)29(2,24)25/h5-8,10,15,23H,3-4,9,11-14H2,1-2H3
InChIKeyBMLSVSXCXUNNCV-UHFFFAOYSA-N
XLogP2.85
TPSA94.95 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.52
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [2-butoxy-5-(4-methylsulfonylphenyl)-6-(oxetan-3-ylmethoxy)-3-pyridinyl]methanol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [2-butoxy-5-(4-methylsulfonylphenyl)-6-(oxetan-3-ylmethoxy)-3-pyridinyl]methanol?
The IUPAC name of [2-butoxy-5-(4-methylsulfonylphenyl)-6-(oxetan-3-ylmethoxy)-3-pyridinyl]methanol (CID 164610064) is [2-butoxy-5-(4-methylsulfonylphenyl)-6-(oxetan-3-ylmethoxy)-3-pyridinyl]methanol.
What is the SMILES notation for [2-butoxy-5-(4-methylsulfonylphenyl)-6-(oxetan-3-ylmethoxy)-3-pyridinyl]methanol?
The canonical SMILES for [2-butoxy-5-(4-methylsulfonylphenyl)-6-(oxetan-3-ylmethoxy)-3-pyridinyl]methanol is CCCCOc1nc(OCC2COC2)c(-c2ccc(S(C)(=O)=O)cc2)cc1CO.
What is the InChIKey of [2-butoxy-5-(4-methylsulfonylphenyl)-6-(oxetan-3-ylmethoxy)-3-pyridinyl]methanol?
The InChIKey is BMLSVSXCXUNNCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27NO6S/c1-3-4-9-27-20-17(11-23)10-19(21(22-20)28-14-15-12-26-13-15)16-5-7-18(8-6-16)29(2,24)25/h5-8,10,15,23H,3-4,9,11-14H2,1-2H3.
What are the key properties of [2-butoxy-5-(4-methylsulfonylphenyl)-6-(oxetan-3-ylmethoxy)-3-pyridinyl]methanol?
[2-butoxy-5-(4-methylsulfonylphenyl)-6-(oxetan-3-ylmethoxy)-3-pyridinyl]methanol has a molecular weight of 421.52 g/mol, XLogP of 2.85, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-butoxy-5-(4-methylsulfonylphenyl)-6-(oxetan-3-ylmethoxy)-3-pyridinyl]methanol is sourced from PubChem (CID 164610064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).