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

C26H31F3N2O5S — CID 54688030

IUPACN-[3-[(1R)-1-(4-hydroxy-6-oxo-2,2-dipropyl-3H-pyran-5-yl)propyl]phenyl]-5-(trifluoromethyl)pyridine-2-sulfonamide
SMILESCCCC1(CCC)CC(O)=C([C@H](CC)c2cccc(NS(=O)(=O)c3ccc(C(F)(F)F)cn3)c2)C(=O)O1
InChIInChI=1S/C26H31F3N2O5S/c1-4-12-25(13-5-2)15-21(32)23(24(33)36-25)20(6-3)17-8-7-9-19(14-17)31-37(34,35)22-11-10-18(16-30-22)26(27,28)29/h7-11,14,16,20,31-32H,4-6,12-13,15H2,1-3H3/t20-/m1/s1
InChIKeyOWBIZTIQPYOOFG-HXUWFJFHSA-N
MW540.60 g/mol
LogP6.49
Rot. Bonds10

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

N-[3-[(1R)-1-(4-hydroxy-6-oxo-2,2-dipropyl-3H-pyran-5-yl)propyl]phenyl]-5-(trifluoromethyl)pyridine-2-sulfonamide (PubChem CID 54688030) has the molecular formula C26H31F3N2O5S and a molecular weight of 540.60 g/mol. Its IUPAC name is N-[3-[(1R)-1-(4-hydroxy-6-oxo-2,2-dipropyl-3H-pyran-5-yl)propyl]phenyl]-5-(trifluoromethyl)pyridine-2-sulfonamide.

Molecular Properties

Compound NameN-[3-[(1R)-1-(4-hydroxy-6-oxo-2,2-dipropyl-3H-pyran-5-yl)propyl]phenyl]-5-(trifluoromethyl)pyridine-2-sulfonamide
PubChem CID54688030
Molecular FormulaC26H31F3N2O5S
Molecular Weight540.60 g/mol
Exact Mass540.19
IUPAC NameN-[3-[(1R)-1-(4-hydroxy-6-oxo-2,2-dipropyl-3H-pyran-5-yl)propyl]phenyl]-5-(trifluoromethyl)pyridine-2-sulfonamide
SMILESCCCC1(CCC)CC(O)=C([C@H](CC)c2cccc(NS(=O)(=O)c3ccc(C(F)(F)F)cn3)c2)C(=O)O1
InChIInChI=1S/C26H31F3N2O5S/c1-4-12-25(13-5-2)15-21(32)23(24(33)36-25)20(6-3)17-8-7-9-19(14-17)31-37(34,35)22-11-10-18(16-30-22)26(27,28)29/h7-11,14,16,20,31-32H,4-6,12-13,15H2,1-3H3/t20-/m1/s1
InChIKeyOWBIZTIQPYOOFG-HXUWFJFHSA-N
XLogP6.49
TPSA105.59 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.60
LogP ≤ 56.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[3-[(1R)-1-(4-hydroxy-6-oxo-2,2-dipropyl-3H-pyran-5-yl)propyl]phenyl]-5-(trifluoromethyl)pyridine-2-sulfonamide?
The IUPAC name of N-[3-[(1R)-1-(4-hydroxy-6-oxo-2,2-dipropyl-3H-pyran-5-yl)propyl]phenyl]-5-(trifluoromethyl)pyridine-2-sulfonamide (CID 54688030) is N-[3-[(1R)-1-(4-hydroxy-6-oxo-2,2-dipropyl-3H-pyran-5-yl)propyl]phenyl]-5-(trifluoromethyl)pyridine-2-sulfonamide.
What is the SMILES notation for N-[3-[(1R)-1-(4-hydroxy-6-oxo-2,2-dipropyl-3H-pyran-5-yl)propyl]phenyl]-5-(trifluoromethyl)pyridine-2-sulfonamide?
The canonical SMILES for N-[3-[(1R)-1-(4-hydroxy-6-oxo-2,2-dipropyl-3H-pyran-5-yl)propyl]phenyl]-5-(trifluoromethyl)pyridine-2-sulfonamide is CCCC1(CCC)CC(O)=C([C@H](CC)c2cccc(NS(=O)(=O)c3ccc(C(F)(F)F)cn3)c2)C(=O)O1.
What is the InChIKey of N-[3-[(1R)-1-(4-hydroxy-6-oxo-2,2-dipropyl-3H-pyran-5-yl)propyl]phenyl]-5-(trifluoromethyl)pyridine-2-sulfonamide?
The InChIKey is OWBIZTIQPYOOFG-HXUWFJFHSA-N. The full InChI is InChI=1S/C26H31F3N2O5S/c1-4-12-25(13-5-2)15-21(32)23(24(33)36-25)20(6-3)17-8-7-9-19(14-17)31-37(34,35)22-11-10-18(16-30-22)26(27,28)29/h7-11,14,16,20,31-32H,4-6,12-13,15H2,1-3H3/t20-/m1/s1.
What are the key properties of N-[3-[(1R)-1-(4-hydroxy-6-oxo-2,2-dipropyl-3H-pyran-5-yl)propyl]phenyl]-5-(trifluoromethyl)pyridine-2-sulfonamide?
N-[3-[(1R)-1-(4-hydroxy-6-oxo-2,2-dipropyl-3H-pyran-5-yl)propyl]phenyl]-5-(trifluoromethyl)pyridine-2-sulfonamide has a molecular weight of 540.60 g/mol, XLogP of 6.49, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(1R)-1-(4-hydroxy-6-oxo-2,2-dipropyl-3H-pyran-5-yl)propyl]phenyl]-5-(trifluoromethyl)pyridine-2-sulfonamide is sourced from PubChem (CID 54688030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).