N-[3-[1-[(2R)-4-hydroxy-6-oxo-2-(2-phenylethyl)-2-propyl-3H-pyran-5-yl]propyl]phenyl]methanesulfonamide

C26H33NO5S — CID 59928682

About N-[3-[1-[(2R)-4-hydroxy-6-oxo-2-(2-phenylethyl)-2-propyl-3H-pyran-5-yl]propyl]phenyl]methanesulfonamide

N-[3-[1-[(2R)-4-hydroxy-6-oxo-2-(2-phenylethyl)-2-propyl-3H-pyran-5-yl]propyl]phenyl]methanesulfonamide (PubChem CID 59928682) has the molecular formula C26H33NO5S and a molecular weight of 471.62 g/mol. Its IUPAC name is N-[3-[1-[(2R)-4-hydroxy-6-oxo-2-(2-phenylethyl)-2-propyl-3H-pyran-5-yl]propyl]phenyl]methanesulfonamide.

Molecular Properties

• Compound Name: N-[3-[1-[(2R)-4-hydroxy-6-oxo-2-(2-phenylethyl)-2-propyl-3H-pyran-5-yl]propyl]phenyl]methanesulfonamide
• PubChem CID: 59928682
• Molecular Formula: C26H33NO5S
• Molecular Weight: 471.62 g/mol
• Exact Mass: 471.21
• IUPAC Name: N-[3-[1-[(2R)-4-hydroxy-6-oxo-2-(2-phenylethyl)-2-propyl-3H-pyran-5-yl]propyl]phenyl]methanesulfonamide
• SMILES: CCC[C@@]1(CCc2ccccc2)CC(O)=C(C(CC)c2cccc(NS(C)(=O)=O)c2)C(=O)O1
• InChI: InChI=1S/C26H33NO5S/c1-4-15-26(16-14-19-10-7-6-8-11-19)18-23(28)24(25(29)32-26)22(5-2)20-12-9-13-21(17-20)27-33(3,30)31/h6-13,17,22,27-28H,4-5,14-16,18H2,1-3H3/t22?,26-/m1/s1
• InChIKey: BDRUGZPFYQYWBC-ZWAGFTRDSA-N
• XLogP: 5.48
• TPSA: 92.70 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	471.62
LogP ≤ 5	5.48
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of N-[3-[1-[(2R)-4-hydroxy-6-oxo-2-(2-phenylethyl)-2-propyl-3H-pyran-5-yl]propyl]phenyl]methanesulfonamide (CID 59928682) is N-[3-[1-[(2R)-4-hydroxy-6-oxo-2-(2-phenylethyl)-2-propyl-3H-pyran-5-yl]propyl]phenyl]methanesulfonamide.

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

The canonical SMILES for N-[3-[1-[(2R)-4-hydroxy-6-oxo-2-(2-phenylethyl)-2-propyl-3H-pyran-5-yl]propyl]phenyl]methanesulfonamide is CCC[C@@]1(CCc2ccccc2)CC(O)=C(C(CC)c2cccc(NS(C)(=O)=O)c2)C(=O)O1.

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

The InChIKey is BDRUGZPFYQYWBC-ZWAGFTRDSA-N. The full InChI is InChI=1S/C26H33NO5S/c1-4-15-26(16-14-19-10-7-6-8-11-19)18-23(28)24(25(29)32-26)22(5-2)20-12-9-13-21(17-20)27-33(3,30)31/h6-13,17,22,27-28H,4-5,14-16,18H2,1-3H3/t22?,26-/m1/s1.

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

N-[3-[1-[(2R)-4-hydroxy-6-oxo-2-(2-phenylethyl)-2-propyl-3H-pyran-5-yl]propyl]phenyl]methanesulfonamide has a molecular weight of 471.62 g/mol, XLogP of 5.48, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[1-[(2R)-4-hydroxy-6-oxo-2-(2-phenylethyl)-2-propyl-3H-pyran-5-yl]propyl]phenyl]methanesulfonamide is sourced from PubChem (CID 59928682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).