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

C31H33F3N2O5S — CID 67675027

IUPACN-[1-[4-hydroxy-6-oxo-2-(2-phenylethyl)-2-propyl-3H-pyran-5-yl]propyl]-3-phenyl-5-(trifluoromethyl)pyridine-2-sulfonamide
SMILESCCCC1(CCc2ccccc2)CC(O)=C(C(CC)NS(=O)(=O)c2ncc(C(F)(F)F)cc2-c2ccccc2)C(=O)O1
InChIInChI=1S/C31H33F3N2O5S/c1-3-16-30(17-15-21-11-7-5-8-12-21)19-26(37)27(29(38)41-30)25(4-2)36-42(39,40)28-24(22-13-9-6-10-14-22)18-23(20-35-28)31(32,33)34/h5-14,18,20,25,36-37H,3-4,15-17,19H2,1-2H3
InChIKeyJQWFXEQJVPQMAL-UHFFFAOYSA-N
MW602.68 g/mol
LogP6.76
Rot. Bonds11

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

N-[1-[4-hydroxy-6-oxo-2-(2-phenylethyl)-2-propyl-3H-pyran-5-yl]propyl]-3-phenyl-5-(trifluoromethyl)pyridine-2-sulfonamide (PubChem CID 67675027) has the molecular formula C31H33F3N2O5S and a molecular weight of 602.68 g/mol. Its IUPAC name is N-[1-[4-hydroxy-6-oxo-2-(2-phenylethyl)-2-propyl-3H-pyran-5-yl]propyl]-3-phenyl-5-(trifluoromethyl)pyridine-2-sulfonamide.

Molecular Properties

Compound NameN-[1-[4-hydroxy-6-oxo-2-(2-phenylethyl)-2-propyl-3H-pyran-5-yl]propyl]-3-phenyl-5-(trifluoromethyl)pyridine-2-sulfonamide
PubChem CID67675027
Molecular FormulaC31H33F3N2O5S
Molecular Weight602.68 g/mol
Exact Mass602.21
IUPAC NameN-[1-[4-hydroxy-6-oxo-2-(2-phenylethyl)-2-propyl-3H-pyran-5-yl]propyl]-3-phenyl-5-(trifluoromethyl)pyridine-2-sulfonamide
SMILESCCCC1(CCc2ccccc2)CC(O)=C(C(CC)NS(=O)(=O)c2ncc(C(F)(F)F)cc2-c2ccccc2)C(=O)O1
InChIInChI=1S/C31H33F3N2O5S/c1-3-16-30(17-15-21-11-7-5-8-12-21)19-26(37)27(29(38)41-30)25(4-2)36-42(39,40)28-24(22-13-9-6-10-14-22)18-23(20-35-28)31(32,33)34/h5-14,18,20,25,36-37H,3-4,15-17,19H2,1-2H3
InChIKeyJQWFXEQJVPQMAL-UHFFFAOYSA-N
XLogP6.76
TPSA105.59 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500602.68
LogP ≤ 56.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[1-[4-hydroxy-6-oxo-2-(2-phenylethyl)-2-propyl-3H-pyran-5-yl]propyl]-3-phenyl-5-(trifluoromethyl)pyridine-2-sulfonamide?
The IUPAC name of N-[1-[4-hydroxy-6-oxo-2-(2-phenylethyl)-2-propyl-3H-pyran-5-yl]propyl]-3-phenyl-5-(trifluoromethyl)pyridine-2-sulfonamide (CID 67675027) is N-[1-[4-hydroxy-6-oxo-2-(2-phenylethyl)-2-propyl-3H-pyran-5-yl]propyl]-3-phenyl-5-(trifluoromethyl)pyridine-2-sulfonamide.
What is the SMILES notation for N-[1-[4-hydroxy-6-oxo-2-(2-phenylethyl)-2-propyl-3H-pyran-5-yl]propyl]-3-phenyl-5-(trifluoromethyl)pyridine-2-sulfonamide?
The canonical SMILES for N-[1-[4-hydroxy-6-oxo-2-(2-phenylethyl)-2-propyl-3H-pyran-5-yl]propyl]-3-phenyl-5-(trifluoromethyl)pyridine-2-sulfonamide is CCCC1(CCc2ccccc2)CC(O)=C(C(CC)NS(=O)(=O)c2ncc(C(F)(F)F)cc2-c2ccccc2)C(=O)O1.
What is the InChIKey of N-[1-[4-hydroxy-6-oxo-2-(2-phenylethyl)-2-propyl-3H-pyran-5-yl]propyl]-3-phenyl-5-(trifluoromethyl)pyridine-2-sulfonamide?
The InChIKey is JQWFXEQJVPQMAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33F3N2O5S/c1-3-16-30(17-15-21-11-7-5-8-12-21)19-26(37)27(29(38)41-30)25(4-2)36-42(39,40)28-24(22-13-9-6-10-14-22)18-23(20-35-28)31(32,33)34/h5-14,18,20,25,36-37H,3-4,15-17,19H2,1-2H3.
What are the key properties of N-[1-[4-hydroxy-6-oxo-2-(2-phenylethyl)-2-propyl-3H-pyran-5-yl]propyl]-3-phenyl-5-(trifluoromethyl)pyridine-2-sulfonamide?
N-[1-[4-hydroxy-6-oxo-2-(2-phenylethyl)-2-propyl-3H-pyran-5-yl]propyl]-3-phenyl-5-(trifluoromethyl)pyridine-2-sulfonamide has a molecular weight of 602.68 g/mol, XLogP of 6.76, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[4-hydroxy-6-oxo-2-(2-phenylethyl)-2-propyl-3H-pyran-5-yl]propyl]-3-phenyl-5-(trifluoromethyl)pyridine-2-sulfonamide is sourced from PubChem (CID 67675027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).