6-butyl-5-(2,6-dimethoxyphenyl)-3-[4-(6-fluoro-3-pyridinyl)phenyl]sulfonyl-4-hydroxy-1H-pyridin-2-one

C28H27FN2O6S — CID 146222358

IUPAC6-butyl-5-(2,6-dimethoxyphenyl)-3-[4-(6-fluoro-3-pyridinyl)phenyl]sulfonyl-4-hydroxy-1H-pyridin-2-one
SMILESCCCCc1[nH]c(=O)c(S(=O)(=O)c2ccc(-c3ccc(F)nc3)cc2)c(O)c1-c1c(OC)cccc1OC
InChIInChI=1S/C28H27FN2O6S/c1-4-5-7-20-24(25-21(36-2)8-6-9-22(25)37-3)26(32)27(28(33)31-20)38(34,35)19-13-10-17(11-14-19)18-12-15-23(29)30-16-18/h6,8-16H,4-5,7H2,1-3H3,(H2,31,32,33)
InChIKeyZDEDUWSKYFVRND-UHFFFAOYSA-N
MW538.60 g/mol
LogP5.14
Rot. Bonds9

About 6-butyl-5-(2,6-dimethoxyphenyl)-3-[4-(6-fluoro-3-pyridinyl)phenyl]sulfonyl-4-hydroxy-1H-pyridin-2-one

6-butyl-5-(2,6-dimethoxyphenyl)-3-[4-(6-fluoro-3-pyridinyl)phenyl]sulfonyl-4-hydroxy-1H-pyridin-2-one (PubChem CID 146222358) has the molecular formula C28H27FN2O6S and a molecular weight of 538.60 g/mol. Its IUPAC name is 6-butyl-5-(2,6-dimethoxyphenyl)-3-[4-(6-fluoro-3-pyridinyl)phenyl]sulfonyl-4-hydroxy-1H-pyridin-2-one.

Molecular Properties

Compound Name6-butyl-5-(2,6-dimethoxyphenyl)-3-[4-(6-fluoro-3-pyridinyl)phenyl]sulfonyl-4-hydroxy-1H-pyridin-2-one
PubChem CID146222358
Molecular FormulaC28H27FN2O6S
Molecular Weight538.60 g/mol
Exact Mass538.16
IUPAC Name6-butyl-5-(2,6-dimethoxyphenyl)-3-[4-(6-fluoro-3-pyridinyl)phenyl]sulfonyl-4-hydroxy-1H-pyridin-2-one
SMILESCCCCc1[nH]c(=O)c(S(=O)(=O)c2ccc(-c3ccc(F)nc3)cc2)c(O)c1-c1c(OC)cccc1OC
InChIInChI=1S/C28H27FN2O6S/c1-4-5-7-20-24(25-21(36-2)8-6-9-22(25)37-3)26(32)27(28(33)31-20)38(34,35)19-13-10-17(11-14-19)18-12-15-23(29)30-16-18/h6,8-16H,4-5,7H2,1-3H3,(H2,31,32,33)
InChIKeyZDEDUWSKYFVRND-UHFFFAOYSA-N
XLogP5.14
TPSA118.58 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.60
LogP ≤ 55.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze 6-butyl-5-(2,6-dimethoxyphenyl)-3-[4-(6-fluoro-3-pyridinyl)phenyl]sulfonyl-4-hydroxy-1H-pyridin-2-one with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 6-butyl-5-(2,6-dimethoxyphenyl)-3-[4-(6-fluoro-3-pyridinyl)phenyl]sulfonyl-4-hydroxy-1H-pyridin-2-one?
The IUPAC name of 6-butyl-5-(2,6-dimethoxyphenyl)-3-[4-(6-fluoro-3-pyridinyl)phenyl]sulfonyl-4-hydroxy-1H-pyridin-2-one (CID 146222358) is 6-butyl-5-(2,6-dimethoxyphenyl)-3-[4-(6-fluoro-3-pyridinyl)phenyl]sulfonyl-4-hydroxy-1H-pyridin-2-one.
What is the SMILES notation for 6-butyl-5-(2,6-dimethoxyphenyl)-3-[4-(6-fluoro-3-pyridinyl)phenyl]sulfonyl-4-hydroxy-1H-pyridin-2-one?
The canonical SMILES for 6-butyl-5-(2,6-dimethoxyphenyl)-3-[4-(6-fluoro-3-pyridinyl)phenyl]sulfonyl-4-hydroxy-1H-pyridin-2-one is CCCCc1[nH]c(=O)c(S(=O)(=O)c2ccc(-c3ccc(F)nc3)cc2)c(O)c1-c1c(OC)cccc1OC.
What is the InChIKey of 6-butyl-5-(2,6-dimethoxyphenyl)-3-[4-(6-fluoro-3-pyridinyl)phenyl]sulfonyl-4-hydroxy-1H-pyridin-2-one?
The InChIKey is ZDEDUWSKYFVRND-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27FN2O6S/c1-4-5-7-20-24(25-21(36-2)8-6-9-22(25)37-3)26(32)27(28(33)31-20)38(34,35)19-13-10-17(11-14-19)18-12-15-23(29)30-16-18/h6,8-16H,4-5,7H2,1-3H3,(H2,31,32,33).
What are the key properties of 6-butyl-5-(2,6-dimethoxyphenyl)-3-[4-(6-fluoro-3-pyridinyl)phenyl]sulfonyl-4-hydroxy-1H-pyridin-2-one?
6-butyl-5-(2,6-dimethoxyphenyl)-3-[4-(6-fluoro-3-pyridinyl)phenyl]sulfonyl-4-hydroxy-1H-pyridin-2-one has a molecular weight of 538.60 g/mol, XLogP of 5.14, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-butyl-5-(2,6-dimethoxyphenyl)-3-[4-(6-fluoro-3-pyridinyl)phenyl]sulfonyl-4-hydroxy-1H-pyridin-2-one is sourced from PubChem (CID 146222358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).