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

C31H33N3O5S — CID 54711589

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

4-cyano-N-[3-[1-[4-hydroxy-6-oxo-2-(2-phenylethyl)-2-propyl-3H-pyran-5-yl]propyl]phenyl]pyridine-2-sulfonamide (PubChem CID 54711589) has the molecular formula C31H33N3O5S and a molecular weight of 559.69 g/mol. Its IUPAC name is 4-cyano-N-[3-[1-[4-hydroxy-6-oxo-2-(2-phenylethyl)-2-propyl-3H-pyran-5-yl]propyl]phenyl]pyridine-2-sulfonamide.

Molecular Properties

• Compound Name: 4-cyano-N-[3-[1-[4-hydroxy-6-oxo-2-(2-phenylethyl)-2-propyl-3H-pyran-5-yl]propyl]phenyl]pyridine-2-sulfonamide
• PubChem CID: 54711589
• Molecular Formula: C31H33N3O5S
• Molecular Weight: 559.69 g/mol
• Exact Mass: 559.21
• IUPAC Name: 4-cyano-N-[3-[1-[4-hydroxy-6-oxo-2-(2-phenylethyl)-2-propyl-3H-pyran-5-yl]propyl]phenyl]pyridine-2-sulfonamide
• SMILES: CCCC1(CCc2ccccc2)CC(O)=C(C(CC)c2cccc(NS(=O)(=O)c3cc(C#N)ccn3)c2)C(=O)O1
• InChI: InChI=1S/C31H33N3O5S/c1-3-15-31(16-13-22-9-6-5-7-10-22)20-27(35)29(30(36)39-31)26(4-2)24-11-8-12-25(19-24)34-40(37,38)28-18-23(21-32)14-17-33-28/h5-12,14,17-19,26,34-35H,3-4,13,15-16,20H2,1-2H3
• InChIKey: KBNOQQLTUMJCJF-UHFFFAOYSA-N
• XLogP: 6.18
• TPSA: 129.38 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	559.69
LogP ≤ 5	6.18
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 4-cyano-N-[3-[1-[4-hydroxy-6-oxo-2-(2-phenylethyl)-2-propyl-3H-pyran-5-yl]propyl]phenyl]pyridine-2-sulfonamide (CID 54711589) is 4-cyano-N-[3-[1-[4-hydroxy-6-oxo-2-(2-phenylethyl)-2-propyl-3H-pyran-5-yl]propyl]phenyl]pyridine-2-sulfonamide.

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

The canonical SMILES for 4-cyano-N-[3-[1-[4-hydroxy-6-oxo-2-(2-phenylethyl)-2-propyl-3H-pyran-5-yl]propyl]phenyl]pyridine-2-sulfonamide is CCCC1(CCc2ccccc2)CC(O)=C(C(CC)c2cccc(NS(=O)(=O)c3cc(C#N)ccn3)c2)C(=O)O1.

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

The InChIKey is KBNOQQLTUMJCJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33N3O5S/c1-3-15-31(16-13-22-9-6-5-7-10-22)20-27(35)29(30(36)39-31)26(4-2)24-11-8-12-25(19-24)34-40(37,38)28-18-23(21-32)14-17-33-28/h5-12,14,17-19,26,34-35H,3-4,13,15-16,20H2,1-2H3.

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

4-cyano-N-[3-[1-[4-hydroxy-6-oxo-2-(2-phenylethyl)-2-propyl-3H-pyran-5-yl]propyl]phenyl]pyridine-2-sulfonamide has a molecular weight of 559.69 g/mol, XLogP of 6.18, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-cyano-N-[3-[1-[4-hydroxy-6-oxo-2-(2-phenylethyl)-2-propyl-3H-pyran-5-yl]propyl]phenyl]pyridine-2-sulfonamide is sourced from PubChem (CID 54711589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).