N-[3-[1-[4-hydroxy-6-oxo-2-(2-phenylethyl)-2-propyl-3H-pyran-5-yl]-2,2-dimethylpropyl]phenyl]quinoline-8-sulfonamide

C36H40N2O5S — CID 54711641

About N-[3-[1-[4-hydroxy-6-oxo-2-(2-phenylethyl)-2-propyl-3H-pyran-5-yl]-2,2-dimethylpropyl]phenyl]quinoline-8-sulfonamide

N-[3-[1-[4-hydroxy-6-oxo-2-(2-phenylethyl)-2-propyl-3H-pyran-5-yl]-2,2-dimethylpropyl]phenyl]quinoline-8-sulfonamide (PubChem CID 54711641) has the molecular formula C36H40N2O5S and a molecular weight of 612.79 g/mol. Its IUPAC name is N-[3-[1-[4-hydroxy-6-oxo-2-(2-phenylethyl)-2-propyl-3H-pyran-5-yl]-2,2-dimethylpropyl]phenyl]quinoline-8-sulfonamide.

Molecular Properties

• Compound Name: N-[3-[1-[4-hydroxy-6-oxo-2-(2-phenylethyl)-2-propyl-3H-pyran-5-yl]-2,2-dimethylpropyl]phenyl]quinoline-8-sulfonamide
• PubChem CID: 54711641
• Molecular Formula: C36H40N2O5S
• Molecular Weight: 612.79 g/mol
• Exact Mass: 612.27
• IUPAC Name: N-[3-[1-[4-hydroxy-6-oxo-2-(2-phenylethyl)-2-propyl-3H-pyran-5-yl]-2,2-dimethylpropyl]phenyl]quinoline-8-sulfonamide
• SMILES: CCCC1(CCc2ccccc2)CC(O)=C(C(c2cccc(NS(=O)(=O)c3cccc4cccnc34)c2)C(C)(C)C)C(=O)O1
• InChI: InChI=1S/C36H40N2O5S/c1-5-20-36(21-19-25-12-7-6-8-13-25)24-29(39)31(34(40)43-36)32(35(2,3)4)27-15-9-17-28(23-27)38-44(41,42)30-18-10-14-26-16-11-22-37-33(26)30/h6-18,22-23,32,38-39H,5,19-21,24H2,1-4H3
• InChIKey: OVIDFHASDQVWRA-UHFFFAOYSA-N
• XLogP: 8.10
• TPSA: 105.59 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	612.79
LogP ≤ 5	8.10
H-Bond Donors ≤ 5	2
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]-2,2-dimethylpropyl]phenyl]quinoline-8-sulfonamide?

The IUPAC name of N-[3-[1-[4-hydroxy-6-oxo-2-(2-phenylethyl)-2-propyl-3H-pyran-5-yl]-2,2-dimethylpropyl]phenyl]quinoline-8-sulfonamide (CID 54711641) is N-[3-[1-[4-hydroxy-6-oxo-2-(2-phenylethyl)-2-propyl-3H-pyran-5-yl]-2,2-dimethylpropyl]phenyl]quinoline-8-sulfonamide.

What is the SMILES notation for N-[3-[1-[4-hydroxy-6-oxo-2-(2-phenylethyl)-2-propyl-3H-pyran-5-yl]-2,2-dimethylpropyl]phenyl]quinoline-8-sulfonamide?

The canonical SMILES for N-[3-[1-[4-hydroxy-6-oxo-2-(2-phenylethyl)-2-propyl-3H-pyran-5-yl]-2,2-dimethylpropyl]phenyl]quinoline-8-sulfonamide is CCCC1(CCc2ccccc2)CC(O)=C(C(c2cccc(NS(=O)(=O)c3cccc4cccnc34)c2)C(C)(C)C)C(=O)O1.

What is the InChIKey of N-[3-[1-[4-hydroxy-6-oxo-2-(2-phenylethyl)-2-propyl-3H-pyran-5-yl]-2,2-dimethylpropyl]phenyl]quinoline-8-sulfonamide?

The InChIKey is OVIDFHASDQVWRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H40N2O5S/c1-5-20-36(21-19-25-12-7-6-8-13-25)24-29(39)31(34(40)43-36)32(35(2,3)4)27-15-9-17-28(23-27)38-44(41,42)30-18-10-14-26-16-11-22-37-33(26)30/h6-18,22-23,32,38-39H,5,19-21,24H2,1-4H3.

What are the key properties of N-[3-[1-[4-hydroxy-6-oxo-2-(2-phenylethyl)-2-propyl-3H-pyran-5-yl]-2,2-dimethylpropyl]phenyl]quinoline-8-sulfonamide?

N-[3-[1-[4-hydroxy-6-oxo-2-(2-phenylethyl)-2-propyl-3H-pyran-5-yl]-2,2-dimethylpropyl]phenyl]quinoline-8-sulfonamide has a molecular weight of 612.79 g/mol, XLogP of 8.10, 10 rotatable bonds, 2 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]-2,2-dimethylpropyl]phenyl]quinoline-8-sulfonamide is sourced from PubChem (CID 54711641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).