1-[2-bromo-6-(4,6-dimethoxypyridine-2-carbonyl)phenyl]-2,2,2-trifluoroethanesulfonamide

C16H14BrF3N2O5S — CID 174618092

IUPAC1-[2-bromo-6-(4,6-dimethoxypyridine-2-carbonyl)phenyl]-2,2,2-trifluoroethanesulfonamide
SMILESCOc1cc(OC)nc(C(=O)c2cccc(Br)c2C(C(F)(F)F)S(N)(=O)=O)c1
InChIInChI=1S/C16H14BrF3N2O5S/c1-26-8-6-11(22-12(7-8)27-2)14(23)9-4-3-5-10(17)13(9)15(16(18,19)20)28(21,24)25/h3-7,15H,1-2H3,(H2,21,24,25)
InChIKeyNUIILDUWOKWGMI-UHFFFAOYSA-N
MW483.26 g/mol
LogP2.98
Rot. Bonds6

About 1-[2-bromo-6-(4,6-dimethoxypyridine-2-carbonyl)phenyl]-2,2,2-trifluoroethanesulfonamide

1-[2-bromo-6-(4,6-dimethoxypyridine-2-carbonyl)phenyl]-2,2,2-trifluoroethanesulfonamide (PubChem CID 174618092) has the molecular formula C16H14BrF3N2O5S and a molecular weight of 483.26 g/mol. Its IUPAC name is 1-[2-bromo-6-(4,6-dimethoxypyridine-2-carbonyl)phenyl]-2,2,2-trifluoroethanesulfonamide.

Molecular Properties

Compound Name1-[2-bromo-6-(4,6-dimethoxypyridine-2-carbonyl)phenyl]-2,2,2-trifluoroethanesulfonamide
PubChem CID174618092
Molecular FormulaC16H14BrF3N2O5S
Molecular Weight483.26 g/mol
Exact Mass481.98
IUPAC Name1-[2-bromo-6-(4,6-dimethoxypyridine-2-carbonyl)phenyl]-2,2,2-trifluoroethanesulfonamide
SMILESCOc1cc(OC)nc(C(=O)c2cccc(Br)c2C(C(F)(F)F)S(N)(=O)=O)c1
InChIInChI=1S/C16H14BrF3N2O5S/c1-26-8-6-11(22-12(7-8)27-2)14(23)9-4-3-5-10(17)13(9)15(16(18,19)20)28(21,24)25/h3-7,15H,1-2H3,(H2,21,24,25)
InChIKeyNUIILDUWOKWGMI-UHFFFAOYSA-N
XLogP2.98
TPSA108.58 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.26
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[2-bromo-6-(4,6-dimethoxypyridine-2-carbonyl)phenyl]-2,2,2-trifluoroethanesulfonamide?
The IUPAC name of 1-[2-bromo-6-(4,6-dimethoxypyridine-2-carbonyl)phenyl]-2,2,2-trifluoroethanesulfonamide (CID 174618092) is 1-[2-bromo-6-(4,6-dimethoxypyridine-2-carbonyl)phenyl]-2,2,2-trifluoroethanesulfonamide.
What is the SMILES notation for 1-[2-bromo-6-(4,6-dimethoxypyridine-2-carbonyl)phenyl]-2,2,2-trifluoroethanesulfonamide?
The canonical SMILES for 1-[2-bromo-6-(4,6-dimethoxypyridine-2-carbonyl)phenyl]-2,2,2-trifluoroethanesulfonamide is COc1cc(OC)nc(C(=O)c2cccc(Br)c2C(C(F)(F)F)S(N)(=O)=O)c1.
What is the InChIKey of 1-[2-bromo-6-(4,6-dimethoxypyridine-2-carbonyl)phenyl]-2,2,2-trifluoroethanesulfonamide?
The InChIKey is NUIILDUWOKWGMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14BrF3N2O5S/c1-26-8-6-11(22-12(7-8)27-2)14(23)9-4-3-5-10(17)13(9)15(16(18,19)20)28(21,24)25/h3-7,15H,1-2H3,(H2,21,24,25).
What are the key properties of 1-[2-bromo-6-(4,6-dimethoxypyridine-2-carbonyl)phenyl]-2,2,2-trifluoroethanesulfonamide?
1-[2-bromo-6-(4,6-dimethoxypyridine-2-carbonyl)phenyl]-2,2,2-trifluoroethanesulfonamide has a molecular weight of 483.26 g/mol, XLogP of 2.98, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-bromo-6-(4,6-dimethoxypyridine-2-carbonyl)phenyl]-2,2,2-trifluoroethanesulfonamide is sourced from PubChem (CID 174618092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).