4-[2-butoxy-6-(3-fluoro-4-methoxyphenyl)-3-(hydroxymethyl)-4-pyridinyl]benzenesulfonamide

C23H25FN2O5S — CID 23218036

IUPAC4-[2-butoxy-6-(3-fluoro-4-methoxyphenyl)-3-(hydroxymethyl)-4-pyridinyl]benzenesulfonamide
SMILESCCCCOc1nc(-c2ccc(OC)c(F)c2)cc(-c2ccc(S(N)(=O)=O)cc2)c1CO
InChIInChI=1S/C23H25FN2O5S/c1-3-4-11-31-23-19(14-27)18(15-5-8-17(9-6-15)32(25,28)29)13-21(26-23)16-7-10-22(30-2)20(24)12-16/h5-10,12-13,27H,3-4,11,14H2,1-2H3,(H2,25,28,29)
InChIKeySICWDKGYMHJVEM-UHFFFAOYSA-N
MW460.53 g/mol
LogP3.88
Rot. Bonds9

About 4-[2-butoxy-6-(3-fluoro-4-methoxyphenyl)-3-(hydroxymethyl)-4-pyridinyl]benzenesulfonamide

4-[2-butoxy-6-(3-fluoro-4-methoxyphenyl)-3-(hydroxymethyl)-4-pyridinyl]benzenesulfonamide (PubChem CID 23218036) has the molecular formula C23H25FN2O5S and a molecular weight of 460.53 g/mol. Its IUPAC name is 4-[2-butoxy-6-(3-fluoro-4-methoxyphenyl)-3-(hydroxymethyl)-4-pyridinyl]benzenesulfonamide.

Molecular Properties

Compound Name4-[2-butoxy-6-(3-fluoro-4-methoxyphenyl)-3-(hydroxymethyl)-4-pyridinyl]benzenesulfonamide
PubChem CID23218036
Molecular FormulaC23H25FN2O5S
Molecular Weight460.53 g/mol
Exact Mass460.15
IUPAC Name4-[2-butoxy-6-(3-fluoro-4-methoxyphenyl)-3-(hydroxymethyl)-4-pyridinyl]benzenesulfonamide
SMILESCCCCOc1nc(-c2ccc(OC)c(F)c2)cc(-c2ccc(S(N)(=O)=O)cc2)c1CO
InChIInChI=1S/C23H25FN2O5S/c1-3-4-11-31-23-19(14-27)18(15-5-8-17(9-6-15)32(25,28)29)13-21(26-23)16-7-10-22(30-2)20(24)12-16/h5-10,12-13,27H,3-4,11,14H2,1-2H3,(H2,25,28,29)
InChIKeySICWDKGYMHJVEM-UHFFFAOYSA-N
XLogP3.88
TPSA111.74 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.53
LogP ≤ 53.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-[2-(3-fluoro-4-methoxyphenyl)phenyl]benzenesulfonamide
CID 10808251
4-[6-butoxy-2-(3-chloro-4-methoxyphenyl)-3-pyridinyl]benzenesulfonamide
CID 70274014
4-[3-(dimethylamino)propyl-[4-(3-fluoro-4-methoxyphenyl)pyrimidin-2-yl]amino]benzenesulfonamide
CID 25070115
[2-butoxy-6-(4-fluorophenyl)-5-(4-sulfamoylphenyl)-3-pyridinyl] pentanoate
CID 57112134
4-[6-butoxy-5-(hydroxymethyl)-2-(3-methylsulfanylphenyl)-3-pyridinyl]benzenesulfonamide
CID 70273637
3-fluoro-4-octoxybenzenesulfonamide
CID 43342399
4-[5-(3-fluoro-4-methoxyphenyl)cyclopenta-1,4-dien-1-yl]benzenesulfonamide
CID 23370587
4-[3-(3-fluoro-4-methoxyphenyl)-4-(4-sulfamoylphenyl)thiophen-2-yl]-N-hydroxybutanamide
CID 87973585
4-[3-(3-fluoro-4-methoxyphenyl)-5-methyl-1,2-thiazol-4-yl]benzenesulfonamide
CID 67578397
[4-(3-fluoro-4-methoxyphenyl)-5-(4-sulfamoylphenyl)-1,3-oxazol-2-yl] N-butyl-N-hydroxycarbamodithioate
CID 22505481
2-[2-butoxy-6-(4-fluorophenyl)-3-(methylaminomethyl)-4-pyridinyl]benzenesulfonamide
CID 67580969
4-butoxy-3-methylbenzenesulfonamide
CID 43164510

Frequently Asked Questions

What is the IUPAC name of 4-[2-butoxy-6-(3-fluoro-4-methoxyphenyl)-3-(hydroxymethyl)-4-pyridinyl]benzenesulfonamide?
The IUPAC name of 4-[2-butoxy-6-(3-fluoro-4-methoxyphenyl)-3-(hydroxymethyl)-4-pyridinyl]benzenesulfonamide (CID 23218036) is 4-[2-butoxy-6-(3-fluoro-4-methoxyphenyl)-3-(hydroxymethyl)-4-pyridinyl]benzenesulfonamide.
What is the SMILES notation for 4-[2-butoxy-6-(3-fluoro-4-methoxyphenyl)-3-(hydroxymethyl)-4-pyridinyl]benzenesulfonamide?
The canonical SMILES for 4-[2-butoxy-6-(3-fluoro-4-methoxyphenyl)-3-(hydroxymethyl)-4-pyridinyl]benzenesulfonamide is CCCCOc1nc(-c2ccc(OC)c(F)c2)cc(-c2ccc(S(N)(=O)=O)cc2)c1CO.
What is the InChIKey of 4-[2-butoxy-6-(3-fluoro-4-methoxyphenyl)-3-(hydroxymethyl)-4-pyridinyl]benzenesulfonamide?
The InChIKey is SICWDKGYMHJVEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25FN2O5S/c1-3-4-11-31-23-19(14-27)18(15-5-8-17(9-6-15)32(25,28)29)13-21(26-23)16-7-10-22(30-2)20(24)12-16/h5-10,12-13,27H,3-4,11,14H2,1-2H3,(H2,25,28,29).
What are the key properties of 4-[2-butoxy-6-(3-fluoro-4-methoxyphenyl)-3-(hydroxymethyl)-4-pyridinyl]benzenesulfonamide?
4-[2-butoxy-6-(3-fluoro-4-methoxyphenyl)-3-(hydroxymethyl)-4-pyridinyl]benzenesulfonamide has a molecular weight of 460.53 g/mol, XLogP of 3.88, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-butoxy-6-(3-fluoro-4-methoxyphenyl)-3-(hydroxymethyl)-4-pyridinyl]benzenesulfonamide is sourced from PubChem (CID 23218036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).