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

C32H35F3N2O5S — CID 71023147

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

N-[3-[1-[4-hydroxy-6-oxo-2-(2-phenylethyl)-2-propyl-3H-pyran-5-yl]propyl]phenyl]-N-methyl-5-(trifluoromethyl)pyridine-2-sulfonamide (PubChem CID 71023147) has the molecular formula C32H35F3N2O5S and a molecular weight of 616.70 g/mol. Its IUPAC name is N-[3-[1-[4-hydroxy-6-oxo-2-(2-phenylethyl)-2-propyl-3H-pyran-5-yl]propyl]phenyl]-N-methyl-5-(trifluoromethyl)pyridine-2-sulfonamide.

Molecular Properties

• Compound Name: N-[3-[1-[4-hydroxy-6-oxo-2-(2-phenylethyl)-2-propyl-3H-pyran-5-yl]propyl]phenyl]-N-methyl-5-(trifluoromethyl)pyridine-2-sulfonamide
• PubChem CID: 71023147
• Molecular Formula: C32H35F3N2O5S
• Molecular Weight: 616.70 g/mol
• Exact Mass: 616.22
• IUPAC Name: N-[3-[1-[4-hydroxy-6-oxo-2-(2-phenylethyl)-2-propyl-3H-pyran-5-yl]propyl]phenyl]-N-methyl-5-(trifluoromethyl)pyridine-2-sulfonamide
• SMILES: CCCC1(CCc2ccccc2)CC(O)=C(C(CC)c2cccc(N(C)S(=O)(=O)c3ccc(C(F)(F)F)cn3)c2)C(=O)O1
• InChI: InChI=1S/C32H35F3N2O5S/c1-4-17-31(18-16-22-10-7-6-8-11-22)20-27(38)29(30(39)42-31)26(5-2)23-12-9-13-25(19-23)37(3)43(40,41)28-15-14-24(21-36-28)32(33,34)35/h6-15,19,21,26,38H,4-5,16-18,20H2,1-3H3
• InChIKey: KHLZRRLGGNTZDO-UHFFFAOYSA-N
• XLogP: 7.35
• TPSA: 96.80 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	616.70
LogP ≤ 5	7.35
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of N-[3-[1-[4-hydroxy-6-oxo-2-(2-phenylethyl)-2-propyl-3H-pyran-5-yl]propyl]phenyl]-N-methyl-5-(trifluoromethyl)pyridine-2-sulfonamide (CID 71023147) is N-[3-[1-[4-hydroxy-6-oxo-2-(2-phenylethyl)-2-propyl-3H-pyran-5-yl]propyl]phenyl]-N-methyl-5-(trifluoromethyl)pyridine-2-sulfonamide.

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

The canonical SMILES for N-[3-[1-[4-hydroxy-6-oxo-2-(2-phenylethyl)-2-propyl-3H-pyran-5-yl]propyl]phenyl]-N-methyl-5-(trifluoromethyl)pyridine-2-sulfonamide is CCCC1(CCc2ccccc2)CC(O)=C(C(CC)c2cccc(N(C)S(=O)(=O)c3ccc(C(F)(F)F)cn3)c2)C(=O)O1.

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

The InChIKey is KHLZRRLGGNTZDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H35F3N2O5S/c1-4-17-31(18-16-22-10-7-6-8-11-22)20-27(38)29(30(39)42-31)26(5-2)23-12-9-13-25(19-23)37(3)43(40,41)28-15-14-24(21-36-28)32(33,34)35/h6-15,19,21,26,38H,4-5,16-18,20H2,1-3H3.

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

N-[3-[1-[4-hydroxy-6-oxo-2-(2-phenylethyl)-2-propyl-3H-pyran-5-yl]propyl]phenyl]-N-methyl-5-(trifluoromethyl)pyridine-2-sulfonamide has a molecular weight of 616.70 g/mol, XLogP of 7.35, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[1-[4-hydroxy-6-oxo-2-(2-phenylethyl)-2-propyl-3H-pyran-5-yl]propyl]phenyl]-N-methyl-5-(trifluoromethyl)pyridine-2-sulfonamide is sourced from PubChem (CID 71023147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).