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

C26H31F3N2O5S — CID 67675039

IUPACN-[1-(4-hydroxy-6-oxo-2,2-dipropyl-3H-pyran-5-yl)propyl]-N-phenyl-5-(trifluoromethyl)pyridine-2-sulfonamide
SMILESCCCC1(CCC)CC(O)=C(C(CC)N(c2ccccc2)S(=O)(=O)c2ccc(C(F)(F)F)cn2)C(=O)O1
InChIInChI=1S/C26H31F3N2O5S/c1-4-14-25(15-5-2)16-21(32)23(24(33)36-25)20(6-3)31(19-10-8-7-9-11-19)37(34,35)22-13-12-18(17-30-22)26(27,28)29/h7-13,17,20,32H,4-6,14-16H2,1-3H3
InChIKeyCTKBHWQBMYMWLA-UHFFFAOYSA-N
MW540.60 g/mol
LogP6.17
Rot. Bonds10

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

N-[1-(4-hydroxy-6-oxo-2,2-dipropyl-3H-pyran-5-yl)propyl]-N-phenyl-5-(trifluoromethyl)pyridine-2-sulfonamide (PubChem CID 67675039) has the molecular formula C26H31F3N2O5S and a molecular weight of 540.60 g/mol. Its IUPAC name is N-[1-(4-hydroxy-6-oxo-2,2-dipropyl-3H-pyran-5-yl)propyl]-N-phenyl-5-(trifluoromethyl)pyridine-2-sulfonamide.

Molecular Properties

Compound NameN-[1-(4-hydroxy-6-oxo-2,2-dipropyl-3H-pyran-5-yl)propyl]-N-phenyl-5-(trifluoromethyl)pyridine-2-sulfonamide
PubChem CID67675039
Molecular FormulaC26H31F3N2O5S
Molecular Weight540.60 g/mol
Exact Mass540.19
IUPAC NameN-[1-(4-hydroxy-6-oxo-2,2-dipropyl-3H-pyran-5-yl)propyl]-N-phenyl-5-(trifluoromethyl)pyridine-2-sulfonamide
SMILESCCCC1(CCC)CC(O)=C(C(CC)N(c2ccccc2)S(=O)(=O)c2ccc(C(F)(F)F)cn2)C(=O)O1
InChIInChI=1S/C26H31F3N2O5S/c1-4-14-25(15-5-2)16-21(32)23(24(33)36-25)20(6-3)31(19-10-8-7-9-11-19)37(34,35)22-13-12-18(17-30-22)26(27,28)29/h7-13,17,20,32H,4-6,14-16H2,1-3H3
InChIKeyCTKBHWQBMYMWLA-UHFFFAOYSA-N
XLogP6.17
TPSA96.80 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.60
LogP ≤ 56.17
H-Bond Donors ≤ 51
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-dipropyl-3H-pyran-5-yl)propyl]-N-phenyl-5-(trifluoromethyl)pyridine-2-sulfonamide?
The IUPAC name of N-[1-(4-hydroxy-6-oxo-2,2-dipropyl-3H-pyran-5-yl)propyl]-N-phenyl-5-(trifluoromethyl)pyridine-2-sulfonamide (CID 67675039) is N-[1-(4-hydroxy-6-oxo-2,2-dipropyl-3H-pyran-5-yl)propyl]-N-phenyl-5-(trifluoromethyl)pyridine-2-sulfonamide.
What is the SMILES notation for N-[1-(4-hydroxy-6-oxo-2,2-dipropyl-3H-pyran-5-yl)propyl]-N-phenyl-5-(trifluoromethyl)pyridine-2-sulfonamide?
The canonical SMILES for N-[1-(4-hydroxy-6-oxo-2,2-dipropyl-3H-pyran-5-yl)propyl]-N-phenyl-5-(trifluoromethyl)pyridine-2-sulfonamide is CCCC1(CCC)CC(O)=C(C(CC)N(c2ccccc2)S(=O)(=O)c2ccc(C(F)(F)F)cn2)C(=O)O1.
What is the InChIKey of N-[1-(4-hydroxy-6-oxo-2,2-dipropyl-3H-pyran-5-yl)propyl]-N-phenyl-5-(trifluoromethyl)pyridine-2-sulfonamide?
The InChIKey is CTKBHWQBMYMWLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31F3N2O5S/c1-4-14-25(15-5-2)16-21(32)23(24(33)36-25)20(6-3)31(19-10-8-7-9-11-19)37(34,35)22-13-12-18(17-30-22)26(27,28)29/h7-13,17,20,32H,4-6,14-16H2,1-3H3.
What are the key properties of N-[1-(4-hydroxy-6-oxo-2,2-dipropyl-3H-pyran-5-yl)propyl]-N-phenyl-5-(trifluoromethyl)pyridine-2-sulfonamide?
N-[1-(4-hydroxy-6-oxo-2,2-dipropyl-3H-pyran-5-yl)propyl]-N-phenyl-5-(trifluoromethyl)pyridine-2-sulfonamide has a molecular weight of 540.60 g/mol, XLogP of 6.17, 10 rotatable bonds, 1 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-dipropyl-3H-pyran-5-yl)propyl]-N-phenyl-5-(trifluoromethyl)pyridine-2-sulfonamide is sourced from PubChem (CID 67675039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).