N-[3-(4-ethoxy-1-methyl-6-oxo-3-pyridinyl)-4-[4-(trifluoromethoxy)phenoxy]phenyl]ethanesulfonamide

C23H23F3N2O6S — CID 90019075

IUPACN-[3-(4-ethoxy-1-methyl-6-oxo-3-pyridinyl)-4-[4-(trifluoromethoxy)phenoxy]phenyl]ethanesulfonamide
SMILESCCOc1cc(=O)n(C)cc1-c1cc(NS(=O)(=O)CC)ccc1Oc1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C23H23F3N2O6S/c1-4-32-21-13-22(29)28(3)14-19(21)18-12-15(27-35(30,31)5-2)6-11-20(18)33-16-7-9-17(10-8-16)34-23(24,25)26/h6-14,27H,4-5H2,1-3H3
InChIKeyVVKPFURJLJJQLV-UHFFFAOYSA-N
MW512.51 g/mol
LogP4.90
Rot. Bonds9

About N-[3-(4-ethoxy-1-methyl-6-oxo-3-pyridinyl)-4-[4-(trifluoromethoxy)phenoxy]phenyl]ethanesulfonamide

N-[3-(4-ethoxy-1-methyl-6-oxo-3-pyridinyl)-4-[4-(trifluoromethoxy)phenoxy]phenyl]ethanesulfonamide (PubChem CID 90019075) has the molecular formula C23H23F3N2O6S and a molecular weight of 512.51 g/mol. Its IUPAC name is N-[3-(4-ethoxy-1-methyl-6-oxo-3-pyridinyl)-4-[4-(trifluoromethoxy)phenoxy]phenyl]ethanesulfonamide.

Molecular Properties

Compound NameN-[3-(4-ethoxy-1-methyl-6-oxo-3-pyridinyl)-4-[4-(trifluoromethoxy)phenoxy]phenyl]ethanesulfonamide
PubChem CID90019075
Molecular FormulaC23H23F3N2O6S
Molecular Weight512.51 g/mol
Exact Mass512.12
IUPAC NameN-[3-(4-ethoxy-1-methyl-6-oxo-3-pyridinyl)-4-[4-(trifluoromethoxy)phenoxy]phenyl]ethanesulfonamide
SMILESCCOc1cc(=O)n(C)cc1-c1cc(NS(=O)(=O)CC)ccc1Oc1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C23H23F3N2O6S/c1-4-32-21-13-22(29)28(3)14-19(21)18-12-15(27-35(30,31)5-2)6-11-20(18)33-16-7-9-17(10-8-16)34-23(24,25)26/h6-14,27H,4-5H2,1-3H3
InChIKeyVVKPFURJLJJQLV-UHFFFAOYSA-N
XLogP4.90
TPSA95.86 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.51
LogP ≤ 54.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[3-(4-ethoxy-1-methyl-6-oxo-3-pyridinyl)-4-[4-(trifluoromethoxy)phenoxy]phenyl]ethanesulfonamide?
The IUPAC name of N-[3-(4-ethoxy-1-methyl-6-oxo-3-pyridinyl)-4-[4-(trifluoromethoxy)phenoxy]phenyl]ethanesulfonamide (CID 90019075) is N-[3-(4-ethoxy-1-methyl-6-oxo-3-pyridinyl)-4-[4-(trifluoromethoxy)phenoxy]phenyl]ethanesulfonamide.
What is the SMILES notation for N-[3-(4-ethoxy-1-methyl-6-oxo-3-pyridinyl)-4-[4-(trifluoromethoxy)phenoxy]phenyl]ethanesulfonamide?
The canonical SMILES for N-[3-(4-ethoxy-1-methyl-6-oxo-3-pyridinyl)-4-[4-(trifluoromethoxy)phenoxy]phenyl]ethanesulfonamide is CCOc1cc(=O)n(C)cc1-c1cc(NS(=O)(=O)CC)ccc1Oc1ccc(OC(F)(F)F)cc1.
What is the InChIKey of N-[3-(4-ethoxy-1-methyl-6-oxo-3-pyridinyl)-4-[4-(trifluoromethoxy)phenoxy]phenyl]ethanesulfonamide?
The InChIKey is VVKPFURJLJJQLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23F3N2O6S/c1-4-32-21-13-22(29)28(3)14-19(21)18-12-15(27-35(30,31)5-2)6-11-20(18)33-16-7-9-17(10-8-16)34-23(24,25)26/h6-14,27H,4-5H2,1-3H3.
What are the key properties of N-[3-(4-ethoxy-1-methyl-6-oxo-3-pyridinyl)-4-[4-(trifluoromethoxy)phenoxy]phenyl]ethanesulfonamide?
N-[3-(4-ethoxy-1-methyl-6-oxo-3-pyridinyl)-4-[4-(trifluoromethoxy)phenoxy]phenyl]ethanesulfonamide has a molecular weight of 512.51 g/mol, XLogP of 4.90, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(4-ethoxy-1-methyl-6-oxo-3-pyridinyl)-4-[4-(trifluoromethoxy)phenoxy]phenyl]ethanesulfonamide is sourced from PubChem (CID 90019075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).