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

C28H37NO5S — CID 59928613

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

N-[3-[(1R)-1-[(2R)-4-hydroxy-6-oxo-2-(2-phenylethyl)-2-propyl-3H-pyran-5-yl]-2,2-dimethylpropyl]phenyl]methanesulfonamide (PubChem CID 59928613) has the molecular formula C28H37NO5S and a molecular weight of 499.67 g/mol. Its IUPAC name is N-[3-[(1R)-1-[(2R)-4-hydroxy-6-oxo-2-(2-phenylethyl)-2-propyl-3H-pyran-5-yl]-2,2-dimethylpropyl]phenyl]methanesulfonamide.

Molecular Properties

• Compound Name: N-[3-[(1R)-1-[(2R)-4-hydroxy-6-oxo-2-(2-phenylethyl)-2-propyl-3H-pyran-5-yl]-2,2-dimethylpropyl]phenyl]methanesulfonamide
• PubChem CID: 59928613
• Molecular Formula: C28H37NO5S
• Molecular Weight: 499.67 g/mol
• Exact Mass: 499.24
• IUPAC Name: N-[3-[(1R)-1-[(2R)-4-hydroxy-6-oxo-2-(2-phenylethyl)-2-propyl-3H-pyran-5-yl]-2,2-dimethylpropyl]phenyl]methanesulfonamide
• SMILES: CCC[C@@]1(CCc2ccccc2)CC(O)=C([C@@H](c2cccc(NS(C)(=O)=O)c2)C(C)(C)C)C(=O)O1
• InChI: InChI=1S/C28H37NO5S/c1-6-16-28(17-15-20-11-8-7-9-12-20)19-23(30)24(26(31)34-28)25(27(2,3)4)21-13-10-14-22(18-21)29-35(5,32)33/h7-14,18,25,29-30H,6,15-17,19H2,1-5H3/t25-,28-/m1/s1
• InChIKey: GNMFVOBQNXQGCZ-LEAFIULHSA-N
• XLogP: 6.12
• TPSA: 92.70 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	499.67
LogP ≤ 5	6.12
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of N-[3-[(1R)-1-[(2R)-4-hydroxy-6-oxo-2-(2-phenylethyl)-2-propyl-3H-pyran-5-yl]-2,2-dimethylpropyl]phenyl]methanesulfonamide (CID 59928613) is N-[3-[(1R)-1-[(2R)-4-hydroxy-6-oxo-2-(2-phenylethyl)-2-propyl-3H-pyran-5-yl]-2,2-dimethylpropyl]phenyl]methanesulfonamide.

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

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

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

The InChIKey is GNMFVOBQNXQGCZ-LEAFIULHSA-N. The full InChI is InChI=1S/C28H37NO5S/c1-6-16-28(17-15-20-11-8-7-9-12-20)19-23(30)24(26(31)34-28)25(27(2,3)4)21-13-10-14-22(18-21)29-35(5,32)33/h7-14,18,25,29-30H,6,15-17,19H2,1-5H3/t25-,28-/m1/s1.

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

N-[3-[(1R)-1-[(2R)-4-hydroxy-6-oxo-2-(2-phenylethyl)-2-propyl-3H-pyran-5-yl]-2,2-dimethylpropyl]phenyl]methanesulfonamide has a molecular weight of 499.67 g/mol, XLogP of 6.12, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[(1R)-1-[(2R)-4-hydroxy-6-oxo-2-(2-phenylethyl)-2-propyl-3H-pyran-5-yl]-2,2-dimethylpropyl]phenyl]methanesulfonamide is sourced from PubChem (CID 59928613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).