4-pyridin-3-ylbutyl 4-[[3-(5-fluoro-2-hydroxyphenyl)phenyl]sulfonylmethyl]-2-hydroxybenzoate

C29H26FNO6S — CID 162070384

IUPAC4-pyridin-3-ylbutyl 4-[[3-(5-fluoro-2-hydroxyphenyl)phenyl]sulfonylmethyl]-2-hydroxybenzoate
SMILESO=C(OCCCCc1cccnc1)c1ccc(CS(=O)(=O)c2cccc(-c3cc(F)ccc3O)c2)cc1O
InChIInChI=1S/C29H26FNO6S/c30-23-10-12-27(32)26(17-23)22-7-3-8-24(16-22)38(35,36)19-21-9-11-25(28(33)15-21)29(34)37-14-2-1-5-20-6-4-13-31-18-20/h3-4,6-13,15-18,32-33H,1-2,5,14,19H2
InChIKeyZAZQHEVRRPGTBO-UHFFFAOYSA-N
MW535.59 g/mol
LogP5.45
Rot. Bonds10

About 4-pyridin-3-ylbutyl 4-[[3-(5-fluoro-2-hydroxyphenyl)phenyl]sulfonylmethyl]-2-hydroxybenzoate

4-pyridin-3-ylbutyl 4-[[3-(5-fluoro-2-hydroxyphenyl)phenyl]sulfonylmethyl]-2-hydroxybenzoate (PubChem CID 162070384) has the molecular formula C29H26FNO6S and a molecular weight of 535.59 g/mol. Its IUPAC name is 4-pyridin-3-ylbutyl 4-[[3-(5-fluoro-2-hydroxyphenyl)phenyl]sulfonylmethyl]-2-hydroxybenzoate.

Molecular Properties

Compound Name4-pyridin-3-ylbutyl 4-[[3-(5-fluoro-2-hydroxyphenyl)phenyl]sulfonylmethyl]-2-hydroxybenzoate
PubChem CID162070384
Molecular FormulaC29H26FNO6S
Molecular Weight535.59 g/mol
Exact Mass535.15
IUPAC Name4-pyridin-3-ylbutyl 4-[[3-(5-fluoro-2-hydroxyphenyl)phenyl]sulfonylmethyl]-2-hydroxybenzoate
SMILESO=C(OCCCCc1cccnc1)c1ccc(CS(=O)(=O)c2cccc(-c3cc(F)ccc3O)c2)cc1O
InChIInChI=1S/C29H26FNO6S/c30-23-10-12-27(32)26(17-23)22-7-3-8-24(16-22)38(35,36)19-21-9-11-25(28(33)15-21)29(34)37-14-2-1-5-20-6-4-13-31-18-20/h3-4,6-13,15-18,32-33H,1-2,5,14,19H2
InChIKeyZAZQHEVRRPGTBO-UHFFFAOYSA-N
XLogP5.45
TPSA113.79 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.59
LogP ≤ 55.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 4-pyridin-3-ylbutyl 4-[[3-(5-fluoro-2-hydroxyphenyl)phenyl]sulfonylmethyl]-2-hydroxybenzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-pyridin-3-ylpropyl 4-(benzenesulfonylmethyl)benzoate
CID 55755928
3-(pyridin-3-ylamino)propyl 2-hydroxy-4-[[3-(2-hydroxy-5-methylphenyl)phenyl]sulfonylamino]benzoate
CID 123335047
methyl 2-hydroxy-4-[[3-[2-(hydroxymethyl)phenyl]phenyl]sulfonylmethyl]benzoate
CID 148692278
3-pyridin-3-ylpropyl hydrogen carbonate
CID 154111868
1-(4-fluorophenyl)-N-(4-pyridin-3-ylbutyl)methanesulfonamide
CID 110661344
1-[4-[(2-phenylphenyl)methylsulfonyl]phenyl]-4-pyridin-3-ylbutan-2-one
CID 147366026
3-pyridin-3-ylpropyl 3-(1-phenylethylsulfamoyl)benzoate
CID 78835869
3-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)propyl 4-chloro-2-hydroxybenzoate
CID 55569305
diethyl 4-[[4-(4-fluorophenyl)phenyl]sulfonylmethyl]benzene-1,2-dicarboxylate
CID 160720980
ethyl 3-(4-ethylphenyl)-6-[4-(pyridin-3-ylmethylsulfonyl)phenyl]-2H-pyrazolo[3,4-b]pyridine-4-carboxylate
CID 155684797
2-(2-hydroxyethoxy)ethyl 4-[(2,5-dichlorothiophen-3-yl)sulfonylmethyl]-2-hydroxybenzoate
CID 153027272
2-pyridin-3-ylethyl 3-amino-2-methylbenzoate
CID 63262806

Frequently Asked Questions

What is the IUPAC name of 4-pyridin-3-ylbutyl 4-[[3-(5-fluoro-2-hydroxyphenyl)phenyl]sulfonylmethyl]-2-hydroxybenzoate?
The IUPAC name of 4-pyridin-3-ylbutyl 4-[[3-(5-fluoro-2-hydroxyphenyl)phenyl]sulfonylmethyl]-2-hydroxybenzoate (CID 162070384) is 4-pyridin-3-ylbutyl 4-[[3-(5-fluoro-2-hydroxyphenyl)phenyl]sulfonylmethyl]-2-hydroxybenzoate.
What is the SMILES notation for 4-pyridin-3-ylbutyl 4-[[3-(5-fluoro-2-hydroxyphenyl)phenyl]sulfonylmethyl]-2-hydroxybenzoate?
The canonical SMILES for 4-pyridin-3-ylbutyl 4-[[3-(5-fluoro-2-hydroxyphenyl)phenyl]sulfonylmethyl]-2-hydroxybenzoate is O=C(OCCCCc1cccnc1)c1ccc(CS(=O)(=O)c2cccc(-c3cc(F)ccc3O)c2)cc1O.
What is the InChIKey of 4-pyridin-3-ylbutyl 4-[[3-(5-fluoro-2-hydroxyphenyl)phenyl]sulfonylmethyl]-2-hydroxybenzoate?
The InChIKey is ZAZQHEVRRPGTBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26FNO6S/c30-23-10-12-27(32)26(17-23)22-7-3-8-24(16-22)38(35,36)19-21-9-11-25(28(33)15-21)29(34)37-14-2-1-5-20-6-4-13-31-18-20/h3-4,6-13,15-18,32-33H,1-2,5,14,19H2.
What are the key properties of 4-pyridin-3-ylbutyl 4-[[3-(5-fluoro-2-hydroxyphenyl)phenyl]sulfonylmethyl]-2-hydroxybenzoate?
4-pyridin-3-ylbutyl 4-[[3-(5-fluoro-2-hydroxyphenyl)phenyl]sulfonylmethyl]-2-hydroxybenzoate has a molecular weight of 535.59 g/mol, XLogP of 5.45, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-pyridin-3-ylbutyl 4-[[3-(5-fluoro-2-hydroxyphenyl)phenyl]sulfonylmethyl]-2-hydroxybenzoate is sourced from PubChem (CID 162070384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).