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

C33H34F3N3O5S — CID 54714110

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

4-cyano-N-[3-[1-[4-hydroxy-6-oxo-2-(2-phenylethyl)-2-(3,3,3-trifluoropropyl)-3H-pyran-5-yl]-2,2-dimethylpropyl]phenyl]pyridine-2-sulfonamide (PubChem CID 54714110) has the molecular formula C33H34F3N3O5S and a molecular weight of 641.71 g/mol. Its IUPAC name is 4-cyano-N-[3-[1-[4-hydroxy-6-oxo-2-(2-phenylethyl)-2-(3,3,3-trifluoropropyl)-3H-pyran-5-yl]-2,2-dimethylpropyl]phenyl]pyridine-2-sulfonamide.

Molecular Properties

• Compound Name: 4-cyano-N-[3-[1-[4-hydroxy-6-oxo-2-(2-phenylethyl)-2-(3,3,3-trifluoropropyl)-3H-pyran-5-yl]-2,2-dimethylpropyl]phenyl]pyridine-2-sulfonamide
• PubChem CID: 54714110
• Molecular Formula: C33H34F3N3O5S
• Molecular Weight: 641.71 g/mol
• Exact Mass: 641.22
• IUPAC Name: 4-cyano-N-[3-[1-[4-hydroxy-6-oxo-2-(2-phenylethyl)-2-(3,3,3-trifluoropropyl)-3H-pyran-5-yl]-2,2-dimethylpropyl]phenyl]pyridine-2-sulfonamide
• SMILES: CC(C)(C)C(C1=C(O)CC(CCc2ccccc2)(CCC(F)(F)F)OC1=O)c1cccc(NS(=O)(=O)c2cc(C#N)ccn2)c1
• InChI: InChI=1S/C33H34F3N3O5S/c1-31(2,3)29(24-10-7-11-25(19-24)39-45(42,43)27-18-23(21-37)13-17-38-27)28-26(40)20-32(44-30(28)41,15-16-33(34,35)36)14-12-22-8-5-4-6-9-22/h4-11,13,17-19,29,39-40H,12,14-16,20H2,1-3H3
• InChIKey: VRDYODFTAKARNV-UHFFFAOYSA-N
• XLogP: 7.36
• TPSA: 129.38 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	641.71
LogP ≤ 5	7.36
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-(3,3,3-trifluoropropyl)-3H-pyran-5-yl]-2,2-dimethylpropyl]phenyl]pyridine-2-sulfonamide?

The IUPAC name of 4-cyano-N-[3-[1-[4-hydroxy-6-oxo-2-(2-phenylethyl)-2-(3,3,3-trifluoropropyl)-3H-pyran-5-yl]-2,2-dimethylpropyl]phenyl]pyridine-2-sulfonamide (CID 54714110) is 4-cyano-N-[3-[1-[4-hydroxy-6-oxo-2-(2-phenylethyl)-2-(3,3,3-trifluoropropyl)-3H-pyran-5-yl]-2,2-dimethylpropyl]phenyl]pyridine-2-sulfonamide.

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

The canonical SMILES for 4-cyano-N-[3-[1-[4-hydroxy-6-oxo-2-(2-phenylethyl)-2-(3,3,3-trifluoropropyl)-3H-pyran-5-yl]-2,2-dimethylpropyl]phenyl]pyridine-2-sulfonamide is CC(C)(C)C(C1=C(O)CC(CCc2ccccc2)(CCC(F)(F)F)OC1=O)c1cccc(NS(=O)(=O)c2cc(C#N)ccn2)c1.

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

The InChIKey is VRDYODFTAKARNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H34F3N3O5S/c1-31(2,3)29(24-10-7-11-25(19-24)39-45(42,43)27-18-23(21-37)13-17-38-27)28-26(40)20-32(44-30(28)41,15-16-33(34,35)36)14-12-22-8-5-4-6-9-22/h4-11,13,17-19,29,39-40H,12,14-16,20H2,1-3H3.

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

4-cyano-N-[3-[1-[4-hydroxy-6-oxo-2-(2-phenylethyl)-2-(3,3,3-trifluoropropyl)-3H-pyran-5-yl]-2,2-dimethylpropyl]phenyl]pyridine-2-sulfonamide has a molecular weight of 641.71 g/mol, XLogP of 7.36, 10 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-(3,3,3-trifluoropropyl)-3H-pyran-5-yl]-2,2-dimethylpropyl]phenyl]pyridine-2-sulfonamide is sourced from PubChem (CID 54714110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).