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

C22H31NO6S — CID 164618582

IUPAC1-[[6-butoxy-5-(1-hydroxyethyl)-3-(4-methylsulfonylphenyl)-2-pyridinyl]oxy]-2-methylpropan-2-ol
SMILESCCCCOc1nc(OCC(C)(C)O)c(-c2ccc(S(C)(=O)=O)cc2)cc1C(C)O
InChIInChI=1S/C22H31NO6S/c1-6-7-12-28-20-18(15(2)24)13-19(21(23-20)29-14-22(3,4)25)16-8-10-17(11-9-16)30(5,26)27/h8-11,13,15,24-25H,6-7,12,14H2,1-5H3
InChIKeyXRJSBSYDBZUZPJ-UHFFFAOYSA-N
MW437.56 g/mol
LogP3.53
Rot. Bonds10

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

1-[[6-butoxy-5-(1-hydroxyethyl)-3-(4-methylsulfonylphenyl)-2-pyridinyl]oxy]-2-methylpropan-2-ol (PubChem CID 164618582) has the molecular formula C22H31NO6S and a molecular weight of 437.56 g/mol. Its IUPAC name is 1-[[6-butoxy-5-(1-hydroxyethyl)-3-(4-methylsulfonylphenyl)-2-pyridinyl]oxy]-2-methylpropan-2-ol.

Molecular Properties

Compound Name1-[[6-butoxy-5-(1-hydroxyethyl)-3-(4-methylsulfonylphenyl)-2-pyridinyl]oxy]-2-methylpropan-2-ol
PubChem CID164618582
Molecular FormulaC22H31NO6S
Molecular Weight437.56 g/mol
Exact Mass437.19
IUPAC Name1-[[6-butoxy-5-(1-hydroxyethyl)-3-(4-methylsulfonylphenyl)-2-pyridinyl]oxy]-2-methylpropan-2-ol
SMILESCCCCOc1nc(OCC(C)(C)O)c(-c2ccc(S(C)(=O)=O)cc2)cc1C(C)O
InChIInChI=1S/C22H31NO6S/c1-6-7-12-28-20-18(15(2)24)13-19(21(23-20)29-14-22(3,4)25)16-8-10-17(11-9-16)30(5,26)27/h8-11,13,15,24-25H,6-7,12,14H2,1-5H3
InChIKeyXRJSBSYDBZUZPJ-UHFFFAOYSA-N
XLogP3.53
TPSA105.95 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.56
LogP ≤ 53.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[[6-butoxy-5-(1-hydroxyethyl)-3-(4-methylsulfonylphenyl)-2-pyridinyl]oxy]-2-methylpropan-2-ol?
The IUPAC name of 1-[[6-butoxy-5-(1-hydroxyethyl)-3-(4-methylsulfonylphenyl)-2-pyridinyl]oxy]-2-methylpropan-2-ol (CID 164618582) is 1-[[6-butoxy-5-(1-hydroxyethyl)-3-(4-methylsulfonylphenyl)-2-pyridinyl]oxy]-2-methylpropan-2-ol.
What is the SMILES notation for 1-[[6-butoxy-5-(1-hydroxyethyl)-3-(4-methylsulfonylphenyl)-2-pyridinyl]oxy]-2-methylpropan-2-ol?
The canonical SMILES for 1-[[6-butoxy-5-(1-hydroxyethyl)-3-(4-methylsulfonylphenyl)-2-pyridinyl]oxy]-2-methylpropan-2-ol is CCCCOc1nc(OCC(C)(C)O)c(-c2ccc(S(C)(=O)=O)cc2)cc1C(C)O.
What is the InChIKey of 1-[[6-butoxy-5-(1-hydroxyethyl)-3-(4-methylsulfonylphenyl)-2-pyridinyl]oxy]-2-methylpropan-2-ol?
The InChIKey is XRJSBSYDBZUZPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31NO6S/c1-6-7-12-28-20-18(15(2)24)13-19(21(23-20)29-14-22(3,4)25)16-8-10-17(11-9-16)30(5,26)27/h8-11,13,15,24-25H,6-7,12,14H2,1-5H3.
What are the key properties of 1-[[6-butoxy-5-(1-hydroxyethyl)-3-(4-methylsulfonylphenyl)-2-pyridinyl]oxy]-2-methylpropan-2-ol?
1-[[6-butoxy-5-(1-hydroxyethyl)-3-(4-methylsulfonylphenyl)-2-pyridinyl]oxy]-2-methylpropan-2-ol has a molecular weight of 437.56 g/mol, XLogP of 3.53, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[6-butoxy-5-(1-hydroxyethyl)-3-(4-methylsulfonylphenyl)-2-pyridinyl]oxy]-2-methylpropan-2-ol is sourced from PubChem (CID 164618582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).