1-[[6-butoxy-5-(hydroxymethyl)-3-(4-methylsulfonylphenyl)-2-pyridinyl]oxymethyl]cyclobutan-1-ol

C22H29NO6S — CID 164621981

IUPAC1-[[6-butoxy-5-(hydroxymethyl)-3-(4-methylsulfonylphenyl)-2-pyridinyl]oxymethyl]cyclobutan-1-ol
SMILESCCCCOc1nc(OCC2(O)CCC2)c(-c2ccc(S(C)(=O)=O)cc2)cc1CO
InChIInChI=1S/C22H29NO6S/c1-3-4-12-28-20-17(14-24)13-19(16-6-8-18(9-7-16)30(2,26)27)21(23-20)29-15-22(25)10-5-11-22/h6-9,13,24-25H,3-5,10-12,14-15H2,1-2H3
InChIKeyIROXGRQWHAFNLL-UHFFFAOYSA-N
MW435.54 g/mol
LogP3.12
Rot. Bonds10

About 1-[[6-butoxy-5-(hydroxymethyl)-3-(4-methylsulfonylphenyl)-2-pyridinyl]oxymethyl]cyclobutan-1-ol

1-[[6-butoxy-5-(hydroxymethyl)-3-(4-methylsulfonylphenyl)-2-pyridinyl]oxymethyl]cyclobutan-1-ol (PubChem CID 164621981) has the molecular formula C22H29NO6S and a molecular weight of 435.54 g/mol. Its IUPAC name is 1-[[6-butoxy-5-(hydroxymethyl)-3-(4-methylsulfonylphenyl)-2-pyridinyl]oxymethyl]cyclobutan-1-ol.

Molecular Properties

Compound Name1-[[6-butoxy-5-(hydroxymethyl)-3-(4-methylsulfonylphenyl)-2-pyridinyl]oxymethyl]cyclobutan-1-ol
PubChem CID164621981
Molecular FormulaC22H29NO6S
Molecular Weight435.54 g/mol
Exact Mass435.17
IUPAC Name1-[[6-butoxy-5-(hydroxymethyl)-3-(4-methylsulfonylphenyl)-2-pyridinyl]oxymethyl]cyclobutan-1-ol
SMILESCCCCOc1nc(OCC2(O)CCC2)c(-c2ccc(S(C)(=O)=O)cc2)cc1CO
InChIInChI=1S/C22H29NO6S/c1-3-4-12-28-20-17(14-24)13-19(16-6-8-18(9-7-16)30(2,26)27)21(23-20)29-15-22(25)10-5-11-22/h6-9,13,24-25H,3-5,10-12,14-15H2,1-2H3
InChIKeyIROXGRQWHAFNLL-UHFFFAOYSA-N
XLogP3.12
TPSA105.95 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.54
LogP ≤ 53.12
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-(hydroxymethyl)-3-(4-methylsulfonylphenyl)-2-pyridinyl]oxymethyl]cyclobutan-1-ol?
The IUPAC name of 1-[[6-butoxy-5-(hydroxymethyl)-3-(4-methylsulfonylphenyl)-2-pyridinyl]oxymethyl]cyclobutan-1-ol (CID 164621981) is 1-[[6-butoxy-5-(hydroxymethyl)-3-(4-methylsulfonylphenyl)-2-pyridinyl]oxymethyl]cyclobutan-1-ol.
What is the SMILES notation for 1-[[6-butoxy-5-(hydroxymethyl)-3-(4-methylsulfonylphenyl)-2-pyridinyl]oxymethyl]cyclobutan-1-ol?
The canonical SMILES for 1-[[6-butoxy-5-(hydroxymethyl)-3-(4-methylsulfonylphenyl)-2-pyridinyl]oxymethyl]cyclobutan-1-ol is CCCCOc1nc(OCC2(O)CCC2)c(-c2ccc(S(C)(=O)=O)cc2)cc1CO.
What is the InChIKey of 1-[[6-butoxy-5-(hydroxymethyl)-3-(4-methylsulfonylphenyl)-2-pyridinyl]oxymethyl]cyclobutan-1-ol?
The InChIKey is IROXGRQWHAFNLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29NO6S/c1-3-4-12-28-20-17(14-24)13-19(16-6-8-18(9-7-16)30(2,26)27)21(23-20)29-15-22(25)10-5-11-22/h6-9,13,24-25H,3-5,10-12,14-15H2,1-2H3.
What are the key properties of 1-[[6-butoxy-5-(hydroxymethyl)-3-(4-methylsulfonylphenyl)-2-pyridinyl]oxymethyl]cyclobutan-1-ol?
1-[[6-butoxy-5-(hydroxymethyl)-3-(4-methylsulfonylphenyl)-2-pyridinyl]oxymethyl]cyclobutan-1-ol has a molecular weight of 435.54 g/mol, XLogP of 3.12, 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-(hydroxymethyl)-3-(4-methylsulfonylphenyl)-2-pyridinyl]oxymethyl]cyclobutan-1-ol is sourced from PubChem (CID 164621981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).