[2-butoxy-6-(4-fluorophenyl)-5-(4-sulfamoylphenyl)-3-pyridinyl] pentanoate

C26H29FN2O5S — CID 57112134

IUPAC[2-butoxy-6-(4-fluorophenyl)-5-(4-sulfamoylphenyl)-3-pyridinyl] pentanoate
SMILESCCCCOc1nc(-c2ccc(F)cc2)c(-c2ccc(S(N)(=O)=O)cc2)cc1OC(=O)CCCC
InChIInChI=1S/C26H29FN2O5S/c1-3-5-7-24(30)34-23-17-22(18-10-14-21(15-11-18)35(28,31)32)25(19-8-12-20(27)13-9-19)29-26(23)33-16-6-4-2/h8-15,17H,3-7,16H2,1-2H3,(H2,28,31,32)
InChIKeyGGBGNAZIXHMZJY-UHFFFAOYSA-N
MW500.59 g/mol
LogP5.48
Rot. Bonds11

About [2-butoxy-6-(4-fluorophenyl)-5-(4-sulfamoylphenyl)-3-pyridinyl] pentanoate

[2-butoxy-6-(4-fluorophenyl)-5-(4-sulfamoylphenyl)-3-pyridinyl] pentanoate (PubChem CID 57112134) has the molecular formula C26H29FN2O5S and a molecular weight of 500.59 g/mol. Its IUPAC name is [2-butoxy-6-(4-fluorophenyl)-5-(4-sulfamoylphenyl)-3-pyridinyl] pentanoate.

Molecular Properties

Compound Name[2-butoxy-6-(4-fluorophenyl)-5-(4-sulfamoylphenyl)-3-pyridinyl] pentanoate
PubChem CID57112134
Molecular FormulaC26H29FN2O5S
Molecular Weight500.59 g/mol
Exact Mass500.18
IUPAC Name[2-butoxy-6-(4-fluorophenyl)-5-(4-sulfamoylphenyl)-3-pyridinyl] pentanoate
SMILESCCCCOc1nc(-c2ccc(F)cc2)c(-c2ccc(S(N)(=O)=O)cc2)cc1OC(=O)CCCC
InChIInChI=1S/C26H29FN2O5S/c1-3-5-7-24(30)34-23-17-22(18-10-14-21(15-11-18)35(28,31)32)25(19-8-12-20(27)13-9-19)29-26(23)33-16-6-4-2/h8-15,17H,3-7,16H2,1-2H3,(H2,28,31,32)
InChIKeyGGBGNAZIXHMZJY-UHFFFAOYSA-N
XLogP5.48
TPSA108.58 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.59
LogP ≤ 55.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

5-[2-butoxy-6-(4-fluorophenyl)-5-(4-methylsulfonylphenyl)-3-pyridinyl]hexanoic acid
CID 54169082
4-[6-butoxy-5-(hydroxymethyl)-2-(3-methylsulfanylphenyl)-3-pyridinyl]benzenesulfonamide
CID 70273637
1-[2-butoxy-6-(4-fluorophenyl)-5-(4-methylsulfonylphenyl)-3-pyridinyl]-N,N-dimethylmethanamine
CID 54320050
4-[2-butoxy-6-(3-fluoro-4-methoxyphenyl)-3-(hydroxymethyl)-4-pyridinyl]benzenesulfonamide
CID 23218036
[2-butoxy-6-(4-methylphenyl)-5-(4-methylsulfonylphenyl)-3-pyridinyl]methanol
CID 70273669
[2-fluoro-4-(4-fluorophenyl)phenyl] pentanoate
CID 54239490
4-[6-butoxy-2-(3-chloro-4-methoxyphenyl)-3-pyridinyl]benzenesulfonamide
CID 70274014
10-O-(2-bromo-4-fluorophenyl) 1-O-butyl decanedioate
CID 91737783
4-[5-cyano-2-(4-fluorophenyl)-6-(pyridin-3-ylmethoxy)-3-pyridinyl]benzenesulfonamide
CID 70273806
2-[4-(4-fluorophenyl)-3-(4-sulfamoylphenyl)pyrazol-1-yl]acetate
CID 18914552
butyl 3-(4-sulfamoylphenyl)propanoate
CID 35588023
[5-phenyl-4-(4-sulfamoylphenyl)-1,2-oxazol-3-yl] hexanoate
CID 175234647

Frequently Asked Questions

What is the IUPAC name of [2-butoxy-6-(4-fluorophenyl)-5-(4-sulfamoylphenyl)-3-pyridinyl] pentanoate?
The IUPAC name of [2-butoxy-6-(4-fluorophenyl)-5-(4-sulfamoylphenyl)-3-pyridinyl] pentanoate (CID 57112134) is [2-butoxy-6-(4-fluorophenyl)-5-(4-sulfamoylphenyl)-3-pyridinyl] pentanoate.
What is the SMILES notation for [2-butoxy-6-(4-fluorophenyl)-5-(4-sulfamoylphenyl)-3-pyridinyl] pentanoate?
The canonical SMILES for [2-butoxy-6-(4-fluorophenyl)-5-(4-sulfamoylphenyl)-3-pyridinyl] pentanoate is CCCCOc1nc(-c2ccc(F)cc2)c(-c2ccc(S(N)(=O)=O)cc2)cc1OC(=O)CCCC.
What is the InChIKey of [2-butoxy-6-(4-fluorophenyl)-5-(4-sulfamoylphenyl)-3-pyridinyl] pentanoate?
The InChIKey is GGBGNAZIXHMZJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29FN2O5S/c1-3-5-7-24(30)34-23-17-22(18-10-14-21(15-11-18)35(28,31)32)25(19-8-12-20(27)13-9-19)29-26(23)33-16-6-4-2/h8-15,17H,3-7,16H2,1-2H3,(H2,28,31,32).
What are the key properties of [2-butoxy-6-(4-fluorophenyl)-5-(4-sulfamoylphenyl)-3-pyridinyl] pentanoate?
[2-butoxy-6-(4-fluorophenyl)-5-(4-sulfamoylphenyl)-3-pyridinyl] pentanoate has a molecular weight of 500.59 g/mol, XLogP of 5.48, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-butoxy-6-(4-fluorophenyl)-5-(4-sulfamoylphenyl)-3-pyridinyl] pentanoate is sourced from PubChem (CID 57112134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).