3-fluoro-6-(4-hydroxy-6-oxo-2,2-dipropyl-3H-pyran-5-yl)-N-methyl-2-phenylbenzenesulfonamide

C24H28FNO5S — CID 67674730

IUPAC3-fluoro-6-(4-hydroxy-6-oxo-2,2-dipropyl-3H-pyran-5-yl)-N-methyl-2-phenylbenzenesulfonamide
SMILESCCCC1(CCC)CC(O)=C(c2ccc(F)c(-c3ccccc3)c2S(=O)(=O)NC)C(=O)O1
InChIInChI=1S/C24H28FNO5S/c1-4-13-24(14-5-2)15-19(27)21(23(28)31-24)17-11-12-18(25)20(16-9-7-6-8-10-16)22(17)32(29,30)26-3/h6-12,26-27H,4-5,13-15H2,1-3H3
InChIKeyQYKPOECEXOPVSZ-UHFFFAOYSA-N
MW461.56 g/mol
LogP4.96
Rot. Bonds8

About 3-fluoro-6-(4-hydroxy-6-oxo-2,2-dipropyl-3H-pyran-5-yl)-N-methyl-2-phenylbenzenesulfonamide

3-fluoro-6-(4-hydroxy-6-oxo-2,2-dipropyl-3H-pyran-5-yl)-N-methyl-2-phenylbenzenesulfonamide (PubChem CID 67674730) has the molecular formula C24H28FNO5S and a molecular weight of 461.56 g/mol. Its IUPAC name is 3-fluoro-6-(4-hydroxy-6-oxo-2,2-dipropyl-3H-pyran-5-yl)-N-methyl-2-phenylbenzenesulfonamide.

Molecular Properties

Compound Name3-fluoro-6-(4-hydroxy-6-oxo-2,2-dipropyl-3H-pyran-5-yl)-N-methyl-2-phenylbenzenesulfonamide
PubChem CID67674730
Molecular FormulaC24H28FNO5S
Molecular Weight461.56 g/mol
Exact Mass461.17
IUPAC Name3-fluoro-6-(4-hydroxy-6-oxo-2,2-dipropyl-3H-pyran-5-yl)-N-methyl-2-phenylbenzenesulfonamide
SMILESCCCC1(CCC)CC(O)=C(c2ccc(F)c(-c3ccccc3)c2S(=O)(=O)NC)C(=O)O1
InChIInChI=1S/C24H28FNO5S/c1-4-13-24(14-5-2)15-19(27)21(23(28)31-24)17-11-12-18(25)20(16-9-7-6-8-10-16)22(17)32(29,30)26-3/h6-12,26-27H,4-5,13-15H2,1-3H3
InChIKeyQYKPOECEXOPVSZ-UHFFFAOYSA-N
XLogP4.96
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.56
LogP ≤ 54.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-fluoro-6-(4-hydroxy-6-oxo-2,2-dipropyl-3H-pyran-5-yl)-N-methyl-2-phenylbenzenesulfonamide?
The IUPAC name of 3-fluoro-6-(4-hydroxy-6-oxo-2,2-dipropyl-3H-pyran-5-yl)-N-methyl-2-phenylbenzenesulfonamide (CID 67674730) is 3-fluoro-6-(4-hydroxy-6-oxo-2,2-dipropyl-3H-pyran-5-yl)-N-methyl-2-phenylbenzenesulfonamide.
What is the SMILES notation for 3-fluoro-6-(4-hydroxy-6-oxo-2,2-dipropyl-3H-pyran-5-yl)-N-methyl-2-phenylbenzenesulfonamide?
The canonical SMILES for 3-fluoro-6-(4-hydroxy-6-oxo-2,2-dipropyl-3H-pyran-5-yl)-N-methyl-2-phenylbenzenesulfonamide is CCCC1(CCC)CC(O)=C(c2ccc(F)c(-c3ccccc3)c2S(=O)(=O)NC)C(=O)O1.
What is the InChIKey of 3-fluoro-6-(4-hydroxy-6-oxo-2,2-dipropyl-3H-pyran-5-yl)-N-methyl-2-phenylbenzenesulfonamide?
The InChIKey is QYKPOECEXOPVSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28FNO5S/c1-4-13-24(14-5-2)15-19(27)21(23(28)31-24)17-11-12-18(25)20(16-9-7-6-8-10-16)22(17)32(29,30)26-3/h6-12,26-27H,4-5,13-15H2,1-3H3.
What are the key properties of 3-fluoro-6-(4-hydroxy-6-oxo-2,2-dipropyl-3H-pyran-5-yl)-N-methyl-2-phenylbenzenesulfonamide?
3-fluoro-6-(4-hydroxy-6-oxo-2,2-dipropyl-3H-pyran-5-yl)-N-methyl-2-phenylbenzenesulfonamide has a molecular weight of 461.56 g/mol, XLogP of 4.96, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-6-(4-hydroxy-6-oxo-2,2-dipropyl-3H-pyran-5-yl)-N-methyl-2-phenylbenzenesulfonamide is sourced from PubChem (CID 67674730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).