1-[[5-(hydroxymethyl)-3-(4-methylsulfonylphenyl)-6-propoxy-2-pyridinyl]oxy]-2-methylpropan-2-ol

C20H27NO6S — CID 156587566

IUPAC1-[[5-(hydroxymethyl)-3-(4-methylsulfonylphenyl)-6-propoxy-2-pyridinyl]oxy]-2-methylpropan-2-ol
SMILESCCCOc1nc(OCC(C)(C)O)c(-c2ccc(S(C)(=O)=O)cc2)cc1CO
InChIInChI=1S/C20H27NO6S/c1-5-10-26-18-15(12-22)11-17(19(21-18)27-13-20(2,3)23)14-6-8-16(9-7-14)28(4,24)25/h6-9,11,22-23H,5,10,12-13H2,1-4H3
InChIKeyMIGCLPHEGAEITL-UHFFFAOYSA-N
MW409.50 g/mol
LogP2.58
Rot. Bonds9

About 1-[[5-(hydroxymethyl)-3-(4-methylsulfonylphenyl)-6-propoxy-2-pyridinyl]oxy]-2-methylpropan-2-ol

1-[[5-(hydroxymethyl)-3-(4-methylsulfonylphenyl)-6-propoxy-2-pyridinyl]oxy]-2-methylpropan-2-ol (PubChem CID 156587566) has the molecular formula C20H27NO6S and a molecular weight of 409.50 g/mol. Its IUPAC name is 1-[[5-(hydroxymethyl)-3-(4-methylsulfonylphenyl)-6-propoxy-2-pyridinyl]oxy]-2-methylpropan-2-ol.

Molecular Properties

Compound Name1-[[5-(hydroxymethyl)-3-(4-methylsulfonylphenyl)-6-propoxy-2-pyridinyl]oxy]-2-methylpropan-2-ol
PubChem CID156587566
Molecular FormulaC20H27NO6S
Molecular Weight409.50 g/mol
Exact Mass409.16
IUPAC Name1-[[5-(hydroxymethyl)-3-(4-methylsulfonylphenyl)-6-propoxy-2-pyridinyl]oxy]-2-methylpropan-2-ol
SMILESCCCOc1nc(OCC(C)(C)O)c(-c2ccc(S(C)(=O)=O)cc2)cc1CO
InChIInChI=1S/C20H27NO6S/c1-5-10-26-18-15(12-22)11-17(19(21-18)27-13-20(2,3)23)14-6-8-16(9-7-14)28(4,24)25/h6-9,11,22-23H,5,10,12-13H2,1-4H3
InChIKeyMIGCLPHEGAEITL-UHFFFAOYSA-N
XLogP2.58
TPSA105.95 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.50
LogP ≤ 52.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 1-[[5-(hydroxymethyl)-3-(4-methylsulfonylphenyl)-6-propoxy-2-pyridinyl]oxy]-2-methylpropan-2-ol 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 1-[[5-(hydroxymethyl)-3-(4-methylsulfonylphenyl)-6-propoxy-2-pyridinyl]oxy]-2-methylpropan-2-ol?
The IUPAC name of 1-[[5-(hydroxymethyl)-3-(4-methylsulfonylphenyl)-6-propoxy-2-pyridinyl]oxy]-2-methylpropan-2-ol (CID 156587566) is 1-[[5-(hydroxymethyl)-3-(4-methylsulfonylphenyl)-6-propoxy-2-pyridinyl]oxy]-2-methylpropan-2-ol.
What is the SMILES notation for 1-[[5-(hydroxymethyl)-3-(4-methylsulfonylphenyl)-6-propoxy-2-pyridinyl]oxy]-2-methylpropan-2-ol?
The canonical SMILES for 1-[[5-(hydroxymethyl)-3-(4-methylsulfonylphenyl)-6-propoxy-2-pyridinyl]oxy]-2-methylpropan-2-ol is CCCOc1nc(OCC(C)(C)O)c(-c2ccc(S(C)(=O)=O)cc2)cc1CO.
What is the InChIKey of 1-[[5-(hydroxymethyl)-3-(4-methylsulfonylphenyl)-6-propoxy-2-pyridinyl]oxy]-2-methylpropan-2-ol?
The InChIKey is MIGCLPHEGAEITL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27NO6S/c1-5-10-26-18-15(12-22)11-17(19(21-18)27-13-20(2,3)23)14-6-8-16(9-7-14)28(4,24)25/h6-9,11,22-23H,5,10,12-13H2,1-4H3.
What are the key properties of 1-[[5-(hydroxymethyl)-3-(4-methylsulfonylphenyl)-6-propoxy-2-pyridinyl]oxy]-2-methylpropan-2-ol?
1-[[5-(hydroxymethyl)-3-(4-methylsulfonylphenyl)-6-propoxy-2-pyridinyl]oxy]-2-methylpropan-2-ol has a molecular weight of 409.50 g/mol, XLogP of 2.58, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[5-(hydroxymethyl)-3-(4-methylsulfonylphenyl)-6-propoxy-2-pyridinyl]oxy]-2-methylpropan-2-ol is sourced from PubChem (CID 156587566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).