N-[3-[3-[(2S)-4-hydroxy-6-oxo-2-(2-phenylethyl)-2-propyl-3H-pyran-5-yl]-2,2-dimethylpropyl]phenyl]pyridine-2-sulfonamide

C32H38N2O5S — CID 67697768

About N-[3-[3-[(2S)-4-hydroxy-6-oxo-2-(2-phenylethyl)-2-propyl-3H-pyran-5-yl]-2,2-dimethylpropyl]phenyl]pyridine-2-sulfonamide

N-[3-[3-[(2S)-4-hydroxy-6-oxo-2-(2-phenylethyl)-2-propyl-3H-pyran-5-yl]-2,2-dimethylpropyl]phenyl]pyridine-2-sulfonamide (PubChem CID 67697768) has the molecular formula C32H38N2O5S and a molecular weight of 562.73 g/mol. Its IUPAC name is N-[3-[3-[(2S)-4-hydroxy-6-oxo-2-(2-phenylethyl)-2-propyl-3H-pyran-5-yl]-2,2-dimethylpropyl]phenyl]pyridine-2-sulfonamide.

Molecular Properties

• Compound Name: N-[3-[3-[(2S)-4-hydroxy-6-oxo-2-(2-phenylethyl)-2-propyl-3H-pyran-5-yl]-2,2-dimethylpropyl]phenyl]pyridine-2-sulfonamide
• PubChem CID: 67697768
• Molecular Formula: C32H38N2O5S
• Molecular Weight: 562.73 g/mol
• Exact Mass: 562.25
• IUPAC Name: N-[3-[3-[(2S)-4-hydroxy-6-oxo-2-(2-phenylethyl)-2-propyl-3H-pyran-5-yl]-2,2-dimethylpropyl]phenyl]pyridine-2-sulfonamide
• SMILES: CCC[C@]1(CCc2ccccc2)CC(O)=C(CC(C)(C)Cc2cccc(NS(=O)(=O)c3ccccn3)c2)C(=O)O1
• InChI: InChI=1S/C32H38N2O5S/c1-4-17-32(18-16-24-11-6-5-7-12-24)23-28(35)27(30(36)39-32)22-31(2,3)21-25-13-10-14-26(20-25)34-40(37,38)29-15-8-9-19-33-29/h5-15,19-20,34-35H,4,16-18,21-23H2,1-3H3/t32-/m0/s1
• InChIKey: XNJBUOFOLKBKFJ-YTTGMZPUSA-N
• XLogP: 6.77
• TPSA: 105.59 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	562.73
LogP ≤ 5	6.77
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of N-[3-[3-[(2S)-4-hydroxy-6-oxo-2-(2-phenylethyl)-2-propyl-3H-pyran-5-yl]-2,2-dimethylpropyl]phenyl]pyridine-2-sulfonamide (CID 67697768) is N-[3-[3-[(2S)-4-hydroxy-6-oxo-2-(2-phenylethyl)-2-propyl-3H-pyran-5-yl]-2,2-dimethylpropyl]phenyl]pyridine-2-sulfonamide.

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

The canonical SMILES for N-[3-[3-[(2S)-4-hydroxy-6-oxo-2-(2-phenylethyl)-2-propyl-3H-pyran-5-yl]-2,2-dimethylpropyl]phenyl]pyridine-2-sulfonamide is CCC[C@]1(CCc2ccccc2)CC(O)=C(CC(C)(C)Cc2cccc(NS(=O)(=O)c3ccccn3)c2)C(=O)O1.

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

The InChIKey is XNJBUOFOLKBKFJ-YTTGMZPUSA-N. The full InChI is InChI=1S/C32H38N2O5S/c1-4-17-32(18-16-24-11-6-5-7-12-24)23-28(35)27(30(36)39-32)22-31(2,3)21-25-13-10-14-26(20-25)34-40(37,38)29-15-8-9-19-33-29/h5-15,19-20,34-35H,4,16-18,21-23H2,1-3H3/t32-/m0/s1.

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

N-[3-[3-[(2S)-4-hydroxy-6-oxo-2-(2-phenylethyl)-2-propyl-3H-pyran-5-yl]-2,2-dimethylpropyl]phenyl]pyridine-2-sulfonamide has a molecular weight of 562.73 g/mol, XLogP of 6.77, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[3-[(2S)-4-hydroxy-6-oxo-2-(2-phenylethyl)-2-propyl-3H-pyran-5-yl]-2,2-dimethylpropyl]phenyl]pyridine-2-sulfonamide is sourced from PubChem (CID 67697768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).