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

C21H29NO6S — CID 164623216

IUPAC1-[[6-butoxy-5-(hydroxymethyl)-3-(4-methylsulfonylphenyl)-2-pyridinyl]oxy]-2-methylpropan-2-ol
SMILESCCCCOc1nc(OCC(C)(C)O)c(-c2ccc(S(C)(=O)=O)cc2)cc1CO
InChIInChI=1S/C21H29NO6S/c1-5-6-11-27-19-16(13-23)12-18(20(22-19)28-14-21(2,3)24)15-7-9-17(10-8-15)29(4,25)26/h7-10,12,23-24H,5-6,11,13-14H2,1-4H3
InChIKeyAOZDPSPDZPRLTR-UHFFFAOYSA-N
MW423.53 g/mol
LogP2.97
Rot. Bonds10

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

1-[[6-butoxy-5-(hydroxymethyl)-3-(4-methylsulfonylphenyl)-2-pyridinyl]oxy]-2-methylpropan-2-ol (PubChem CID 164623216) has the molecular formula C21H29NO6S and a molecular weight of 423.53 g/mol. Its IUPAC name is 1-[[6-butoxy-5-(hydroxymethyl)-3-(4-methylsulfonylphenyl)-2-pyridinyl]oxy]-2-methylpropan-2-ol.

Molecular Properties

Compound Name1-[[6-butoxy-5-(hydroxymethyl)-3-(4-methylsulfonylphenyl)-2-pyridinyl]oxy]-2-methylpropan-2-ol
PubChem CID164623216
Molecular FormulaC21H29NO6S
Molecular Weight423.53 g/mol
Exact Mass423.17
IUPAC Name1-[[6-butoxy-5-(hydroxymethyl)-3-(4-methylsulfonylphenyl)-2-pyridinyl]oxy]-2-methylpropan-2-ol
SMILESCCCCOc1nc(OCC(C)(C)O)c(-c2ccc(S(C)(=O)=O)cc2)cc1CO
InChIInChI=1S/C21H29NO6S/c1-5-6-11-27-19-16(13-23)12-18(20(22-19)28-14-21(2,3)24)15-7-9-17(10-8-15)29(4,25)26/h7-10,12,23-24H,5-6,11,13-14H2,1-4H3
InChIKeyAOZDPSPDZPRLTR-UHFFFAOYSA-N
XLogP2.97
TPSA105.95 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.53
LogP ≤ 52.97
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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Related Compounds

1-[[6-butoxy-5-(2-hydroxypropan-2-yl)-3-(4-methylsulfonylphenyl)-2-pyridinyl]oxy]-2-methylpropan-2-ol
CID 164613001
[2-butoxy-6-(4-methylphenyl)-5-(4-methylsulfonylphenyl)-3-pyridinyl]methanol
CID 70273669
1-[2-butoxy-6-(4-fluorophenyl)-5-(4-methylsulfonylphenyl)-3-pyridinyl]-N,N-dimethylmethanamine
CID 54320050
4-[6-butoxy-5-(hydroxymethyl)-2-(3-methylsulfanylphenyl)-3-pyridinyl]benzenesulfonamide
CID 70273637
5-[2-butoxy-6-(4-fluorophenyl)-5-(4-methylsulfonylphenyl)-3-pyridinyl]hexanoic acid
CID 54169082
O-[3-(4-methylsulfonylphenyl)-5-(trifluoromethyl)-2-pyridinyl] 2-ethyl-2-hydroxybutanethioate
CID 18797540
4-[2-butoxy-6-(3-fluoro-4-methoxyphenyl)-3-(hydroxymethyl)-4-pyridinyl]benzenesulfonamide
CID 23218036
2-methyl-1-(3-methylsulfonylphenoxy)propan-2-ol
CID 60878036
[difluoro-[3-(4-fluorophenyl)-4-(4-methylsulfonylphenyl)-6-propoxy-2-pyridinyl]methyl]phosphane;ethane
CID 142820889
5-(4-butoxyphenyl)-N-(4-methylsulfonylphenyl)-1,2-oxazole-3-carboxamide
CID 171691982
4-butoxy-2-(4-chlorophenyl)-1-(4-methylsulfonylphenyl)imidazole
CID 22998175
tert-butyl 2-[4-chloro-2-(4-methylsulfonylphenyl)phenoxy]acetate
CID 70673466

Frequently Asked Questions

What is the IUPAC name of 1-[[6-butoxy-5-(hydroxymethyl)-3-(4-methylsulfonylphenyl)-2-pyridinyl]oxy]-2-methylpropan-2-ol?
The IUPAC name of 1-[[6-butoxy-5-(hydroxymethyl)-3-(4-methylsulfonylphenyl)-2-pyridinyl]oxy]-2-methylpropan-2-ol (CID 164623216) is 1-[[6-butoxy-5-(hydroxymethyl)-3-(4-methylsulfonylphenyl)-2-pyridinyl]oxy]-2-methylpropan-2-ol.
What is the SMILES notation for 1-[[6-butoxy-5-(hydroxymethyl)-3-(4-methylsulfonylphenyl)-2-pyridinyl]oxy]-2-methylpropan-2-ol?
The canonical SMILES for 1-[[6-butoxy-5-(hydroxymethyl)-3-(4-methylsulfonylphenyl)-2-pyridinyl]oxy]-2-methylpropan-2-ol is CCCCOc1nc(OCC(C)(C)O)c(-c2ccc(S(C)(=O)=O)cc2)cc1CO.
What is the InChIKey of 1-[[6-butoxy-5-(hydroxymethyl)-3-(4-methylsulfonylphenyl)-2-pyridinyl]oxy]-2-methylpropan-2-ol?
The InChIKey is AOZDPSPDZPRLTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29NO6S/c1-5-6-11-27-19-16(13-23)12-18(20(22-19)28-14-21(2,3)24)15-7-9-17(10-8-15)29(4,25)26/h7-10,12,23-24H,5-6,11,13-14H2,1-4H3.
What are the key properties of 1-[[6-butoxy-5-(hydroxymethyl)-3-(4-methylsulfonylphenyl)-2-pyridinyl]oxy]-2-methylpropan-2-ol?
1-[[6-butoxy-5-(hydroxymethyl)-3-(4-methylsulfonylphenyl)-2-pyridinyl]oxy]-2-methylpropan-2-ol has a molecular weight of 423.53 g/mol, XLogP of 2.97, 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]oxy]-2-methylpropan-2-ol is sourced from PubChem (CID 164623216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).