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

C32H36F2N2O5S — CID 58746420

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

5-(1,1-difluoroethyl)-N-[3-[(1R)-1-[(2R)-4-hydroxy-6-oxo-2-(2-phenylethyl)-2-propyl-3H-pyran-5-yl]propyl]phenyl]pyridine-2-sulfonamide (PubChem CID 58746420) has the molecular formula C32H36F2N2O5S and a molecular weight of 598.71 g/mol. Its IUPAC name is 5-(1,1-difluoroethyl)-N-[3-[(1R)-1-[(2R)-4-hydroxy-6-oxo-2-(2-phenylethyl)-2-propyl-3H-pyran-5-yl]propyl]phenyl]pyridine-2-sulfonamide.

Molecular Properties

• Compound Name: 5-(1,1-difluoroethyl)-N-[3-[(1R)-1-[(2R)-4-hydroxy-6-oxo-2-(2-phenylethyl)-2-propyl-3H-pyran-5-yl]propyl]phenyl]pyridine-2-sulfonamide
• PubChem CID: 58746420
• Molecular Formula: C32H36F2N2O5S
• Molecular Weight: 598.71 g/mol
• Exact Mass: 598.23
• IUPAC Name: 5-(1,1-difluoroethyl)-N-[3-[(1R)-1-[(2R)-4-hydroxy-6-oxo-2-(2-phenylethyl)-2-propyl-3H-pyran-5-yl]propyl]phenyl]pyridine-2-sulfonamide
• SMILES: CCC[C@@]1(CCc2ccccc2)CC(O)=C([C@H](CC)c2cccc(NS(=O)(=O)c3ccc(C(C)(F)F)cn3)c2)C(=O)O1
• InChI: InChI=1S/C32H36F2N2O5S/c1-4-17-32(18-16-22-10-7-6-8-11-22)20-27(37)29(30(38)41-32)26(5-2)23-12-9-13-25(19-23)36-42(39,40)28-15-14-24(21-35-28)31(3,33)34/h6-15,19,21,26,36-37H,4-5,16-18,20H2,1-3H3/t26-,32-/m1/s1
• InChIKey: FTSLLYJCLZJEIX-HVIPQOSHSA-N
• XLogP: 7.42
• TPSA: 105.59 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	598.71
LogP ≤ 5	7.42
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 5-(1,1-difluoroethyl)-N-[3-[(1R)-1-[(2R)-4-hydroxy-6-oxo-2-(2-phenylethyl)-2-propyl-3H-pyran-5-yl]propyl]phenyl]pyridine-2-sulfonamide (CID 58746420) is 5-(1,1-difluoroethyl)-N-[3-[(1R)-1-[(2R)-4-hydroxy-6-oxo-2-(2-phenylethyl)-2-propyl-3H-pyran-5-yl]propyl]phenyl]pyridine-2-sulfonamide.

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

The canonical SMILES for 5-(1,1-difluoroethyl)-N-[3-[(1R)-1-[(2R)-4-hydroxy-6-oxo-2-(2-phenylethyl)-2-propyl-3H-pyran-5-yl]propyl]phenyl]pyridine-2-sulfonamide is CCC[C@@]1(CCc2ccccc2)CC(O)=C([C@H](CC)c2cccc(NS(=O)(=O)c3ccc(C(C)(F)F)cn3)c2)C(=O)O1.

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

The InChIKey is FTSLLYJCLZJEIX-HVIPQOSHSA-N. The full InChI is InChI=1S/C32H36F2N2O5S/c1-4-17-32(18-16-22-10-7-6-8-11-22)20-27(37)29(30(38)41-32)26(5-2)23-12-9-13-25(19-23)36-42(39,40)28-15-14-24(21-35-28)31(3,33)34/h6-15,19,21,26,36-37H,4-5,16-18,20H2,1-3H3/t26-,32-/m1/s1.

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

5-(1,1-difluoroethyl)-N-[3-[(1R)-1-[(2R)-4-hydroxy-6-oxo-2-(2-phenylethyl)-2-propyl-3H-pyran-5-yl]propyl]phenyl]pyridine-2-sulfonamide has a molecular weight of 598.71 g/mol, XLogP of 7.42, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(1,1-difluoroethyl)-N-[3-[(1R)-1-[(2R)-4-hydroxy-6-oxo-2-(2-phenylethyl)-2-propyl-3H-pyran-5-yl]propyl]phenyl]pyridine-2-sulfonamide is sourced from PubChem (CID 58746420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).