4-fluoro-N-[4-[1-[4-hydroxy-6-oxo-2-(2-phenylethyl)-2-propyl-3H-pyran-5-yl]-2,2-dimethylpropyl]phenyl]benzenesulfonamide

C33H38FNO5S — CID 67676010

About 4-fluoro-N-[4-[1-[4-hydroxy-6-oxo-2-(2-phenylethyl)-2-propyl-3H-pyran-5-yl]-2,2-dimethylpropyl]phenyl]benzenesulfonamide

4-fluoro-N-[4-[1-[4-hydroxy-6-oxo-2-(2-phenylethyl)-2-propyl-3H-pyran-5-yl]-2,2-dimethylpropyl]phenyl]benzenesulfonamide (PubChem CID 67676010) has the molecular formula C33H38FNO5S and a molecular weight of 579.73 g/mol. Its IUPAC name is 4-fluoro-N-[4-[1-[4-hydroxy-6-oxo-2-(2-phenylethyl)-2-propyl-3H-pyran-5-yl]-2,2-dimethylpropyl]phenyl]benzenesulfonamide.

Molecular Properties

• Compound Name: 4-fluoro-N-[4-[1-[4-hydroxy-6-oxo-2-(2-phenylethyl)-2-propyl-3H-pyran-5-yl]-2,2-dimethylpropyl]phenyl]benzenesulfonamide
• PubChem CID: 67676010
• Molecular Formula: C33H38FNO5S
• Molecular Weight: 579.73 g/mol
• Exact Mass: 579.25
• IUPAC Name: 4-fluoro-N-[4-[1-[4-hydroxy-6-oxo-2-(2-phenylethyl)-2-propyl-3H-pyran-5-yl]-2,2-dimethylpropyl]phenyl]benzenesulfonamide
• SMILES: CCCC1(CCc2ccccc2)CC(O)=C(C(c2ccc(NS(=O)(=O)c3ccc(F)cc3)cc2)C(C)(C)C)C(=O)O1
• InChI: InChI=1S/C33H38FNO5S/c1-5-20-33(21-19-23-9-7-6-8-10-23)22-28(36)29(31(37)40-33)30(32(2,3)4)24-11-15-26(16-12-24)35-41(38,39)27-17-13-25(34)14-18-27/h6-18,30,35-36H,5,19-22H2,1-4H3
• InChIKey: HVAOXENHWKLNME-UHFFFAOYSA-N
• XLogP: 7.69
• TPSA: 92.70 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	579.73
LogP ≤ 5	7.69
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-N-[4-[1-[4-hydroxy-6-oxo-2-(2-phenylethyl)-2-propyl-3H-pyran-5-yl]-2,2-dimethylpropyl]phenyl]benzenesulfonamide?

The IUPAC name of 4-fluoro-N-[4-[1-[4-hydroxy-6-oxo-2-(2-phenylethyl)-2-propyl-3H-pyran-5-yl]-2,2-dimethylpropyl]phenyl]benzenesulfonamide (CID 67676010) is 4-fluoro-N-[4-[1-[4-hydroxy-6-oxo-2-(2-phenylethyl)-2-propyl-3H-pyran-5-yl]-2,2-dimethylpropyl]phenyl]benzenesulfonamide.

What is the SMILES notation for 4-fluoro-N-[4-[1-[4-hydroxy-6-oxo-2-(2-phenylethyl)-2-propyl-3H-pyran-5-yl]-2,2-dimethylpropyl]phenyl]benzenesulfonamide?

The canonical SMILES for 4-fluoro-N-[4-[1-[4-hydroxy-6-oxo-2-(2-phenylethyl)-2-propyl-3H-pyran-5-yl]-2,2-dimethylpropyl]phenyl]benzenesulfonamide is CCCC1(CCc2ccccc2)CC(O)=C(C(c2ccc(NS(=O)(=O)c3ccc(F)cc3)cc2)C(C)(C)C)C(=O)O1.

What is the InChIKey of 4-fluoro-N-[4-[1-[4-hydroxy-6-oxo-2-(2-phenylethyl)-2-propyl-3H-pyran-5-yl]-2,2-dimethylpropyl]phenyl]benzenesulfonamide?

The InChIKey is HVAOXENHWKLNME-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H38FNO5S/c1-5-20-33(21-19-23-9-7-6-8-10-23)22-28(36)29(31(37)40-33)30(32(2,3)4)24-11-15-26(16-12-24)35-41(38,39)27-17-13-25(34)14-18-27/h6-18,30,35-36H,5,19-22H2,1-4H3.

What are the key properties of 4-fluoro-N-[4-[1-[4-hydroxy-6-oxo-2-(2-phenylethyl)-2-propyl-3H-pyran-5-yl]-2,2-dimethylpropyl]phenyl]benzenesulfonamide?

4-fluoro-N-[4-[1-[4-hydroxy-6-oxo-2-(2-phenylethyl)-2-propyl-3H-pyran-5-yl]-2,2-dimethylpropyl]phenyl]benzenesulfonamide has a molecular weight of 579.73 g/mol, XLogP of 7.69, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-fluoro-N-[4-[1-[4-hydroxy-6-oxo-2-(2-phenylethyl)-2-propyl-3H-pyran-5-yl]-2,2-dimethylpropyl]phenyl]benzenesulfonamide is sourced from PubChem (CID 67676010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).