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

C20H27NO6S — CID 164617727

IUPAC1-[[5-(hydroxymethyl)-3-(4-methylsulfonylphenyl)-6-propan-2-yloxy-2-pyridinyl]oxy]-2-methylpropan-2-ol
SMILESCC(C)Oc1nc(OCC(C)(C)O)c(-c2ccc(S(C)(=O)=O)cc2)cc1CO
InChIInChI=1S/C20H27NO6S/c1-13(2)27-18-15(11-22)10-17(19(21-18)26-12-20(3,4)23)14-6-8-16(9-7-14)28(5,24)25/h6-10,13,22-23H,11-12H2,1-5H3
InChIKeyWNRSHKBWGXMBIJ-UHFFFAOYSA-N
MW409.50 g/mol
LogP2.58
Rot. Bonds8

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

1-[[5-(hydroxymethyl)-3-(4-methylsulfonylphenyl)-6-propan-2-yloxy-2-pyridinyl]oxy]-2-methylpropan-2-ol (PubChem CID 164617727) 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-propan-2-yloxy-2-pyridinyl]oxy]-2-methylpropan-2-ol.

Molecular Properties

Compound Name1-[[5-(hydroxymethyl)-3-(4-methylsulfonylphenyl)-6-propan-2-yloxy-2-pyridinyl]oxy]-2-methylpropan-2-ol
PubChem CID164617727
Molecular FormulaC20H27NO6S
Molecular Weight409.50 g/mol
Exact Mass409.16
IUPAC Name1-[[5-(hydroxymethyl)-3-(4-methylsulfonylphenyl)-6-propan-2-yloxy-2-pyridinyl]oxy]-2-methylpropan-2-ol
SMILESCC(C)Oc1nc(OCC(C)(C)O)c(-c2ccc(S(C)(=O)=O)cc2)cc1CO
InChIInChI=1S/C20H27NO6S/c1-13(2)27-18-15(11-22)10-17(19(21-18)26-12-20(3,4)23)14-6-8-16(9-7-14)28(5,24)25/h6-10,13,22-23H,11-12H2,1-5H3
InChIKeyWNRSHKBWGXMBIJ-UHFFFAOYSA-N
XLogP2.58
TPSA105.95 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
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

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Frequently Asked Questions

What is the IUPAC name of 1-[[5-(hydroxymethyl)-3-(4-methylsulfonylphenyl)-6-propan-2-yloxy-2-pyridinyl]oxy]-2-methylpropan-2-ol?
The IUPAC name of 1-[[5-(hydroxymethyl)-3-(4-methylsulfonylphenyl)-6-propan-2-yloxy-2-pyridinyl]oxy]-2-methylpropan-2-ol (CID 164617727) is 1-[[5-(hydroxymethyl)-3-(4-methylsulfonylphenyl)-6-propan-2-yloxy-2-pyridinyl]oxy]-2-methylpropan-2-ol.
What is the SMILES notation for 1-[[5-(hydroxymethyl)-3-(4-methylsulfonylphenyl)-6-propan-2-yloxy-2-pyridinyl]oxy]-2-methylpropan-2-ol?
The canonical SMILES for 1-[[5-(hydroxymethyl)-3-(4-methylsulfonylphenyl)-6-propan-2-yloxy-2-pyridinyl]oxy]-2-methylpropan-2-ol is CC(C)Oc1nc(OCC(C)(C)O)c(-c2ccc(S(C)(=O)=O)cc2)cc1CO.
What is the InChIKey of 1-[[5-(hydroxymethyl)-3-(4-methylsulfonylphenyl)-6-propan-2-yloxy-2-pyridinyl]oxy]-2-methylpropan-2-ol?
The InChIKey is WNRSHKBWGXMBIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27NO6S/c1-13(2)27-18-15(11-22)10-17(19(21-18)26-12-20(3,4)23)14-6-8-16(9-7-14)28(5,24)25/h6-10,13,22-23H,11-12H2,1-5H3.
What are the key properties of 1-[[5-(hydroxymethyl)-3-(4-methylsulfonylphenyl)-6-propan-2-yloxy-2-pyridinyl]oxy]-2-methylpropan-2-ol?
1-[[5-(hydroxymethyl)-3-(4-methylsulfonylphenyl)-6-propan-2-yloxy-2-pyridinyl]oxy]-2-methylpropan-2-ol has a molecular weight of 409.50 g/mol, XLogP of 2.58, 8 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-propan-2-yloxy-2-pyridinyl]oxy]-2-methylpropan-2-ol is sourced from PubChem (CID 164617727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).