2-[3,5-bis(trifluoromethyl)phenyl]sulfonylethyl 2-aminopyridine-3-carboxylate

C16H12F6N2O4S — CID 11408093

IUPAC2-[3,5-bis(trifluoromethyl)phenyl]sulfonylethyl 2-aminopyridine-3-carboxylate
SMILESNc1ncccc1C(=O)OCCS(=O)(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C16H12F6N2O4S/c17-15(18,19)9-6-10(16(20,21)22)8-11(7-9)29(26,27)5-4-28-14(25)12-2-1-3-24-13(12)23/h1-3,6-8H,4-5H2,(H2,23,24)
InChIKeyGFWCRSXXRUYBDI-UHFFFAOYSA-N
MW442.34 g/mol
LogP3.33
Rot. Bonds5

About 2-[3,5-bis(trifluoromethyl)phenyl]sulfonylethyl 2-aminopyridine-3-carboxylate

2-[3,5-bis(trifluoromethyl)phenyl]sulfonylethyl 2-aminopyridine-3-carboxylate (PubChem CID 11408093) has the molecular formula C16H12F6N2O4S and a molecular weight of 442.34 g/mol. Its IUPAC name is 2-[3,5-bis(trifluoromethyl)phenyl]sulfonylethyl 2-aminopyridine-3-carboxylate.

Molecular Properties

Compound Name2-[3,5-bis(trifluoromethyl)phenyl]sulfonylethyl 2-aminopyridine-3-carboxylate
PubChem CID11408093
Molecular FormulaC16H12F6N2O4S
Molecular Weight442.34 g/mol
Exact Mass442.04
IUPAC Name2-[3,5-bis(trifluoromethyl)phenyl]sulfonylethyl 2-aminopyridine-3-carboxylate
SMILESNc1ncccc1C(=O)OCCS(=O)(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C16H12F6N2O4S/c17-15(18,19)9-6-10(16(20,21)22)8-11(7-9)29(26,27)5-4-28-14(25)12-2-1-3-24-13(12)23/h1-3,6-8H,4-5H2,(H2,23,24)
InChIKeyGFWCRSXXRUYBDI-UHFFFAOYSA-N
XLogP3.33
TPSA99.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.34
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[3,5-bis(trifluoromethyl)phenyl]sulfonylethyl 2-aminopyridine-3-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[3,5-bis(trifluoromethyl)phenyl]sulfonylethyl 2-aminopyridine-3-carboxylate?
The IUPAC name of 2-[3,5-bis(trifluoromethyl)phenyl]sulfonylethyl 2-aminopyridine-3-carboxylate (CID 11408093) is 2-[3,5-bis(trifluoromethyl)phenyl]sulfonylethyl 2-aminopyridine-3-carboxylate.
What is the SMILES notation for 2-[3,5-bis(trifluoromethyl)phenyl]sulfonylethyl 2-aminopyridine-3-carboxylate?
The canonical SMILES for 2-[3,5-bis(trifluoromethyl)phenyl]sulfonylethyl 2-aminopyridine-3-carboxylate is Nc1ncccc1C(=O)OCCS(=O)(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.
What is the InChIKey of 2-[3,5-bis(trifluoromethyl)phenyl]sulfonylethyl 2-aminopyridine-3-carboxylate?
The InChIKey is GFWCRSXXRUYBDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12F6N2O4S/c17-15(18,19)9-6-10(16(20,21)22)8-11(7-9)29(26,27)5-4-28-14(25)12-2-1-3-24-13(12)23/h1-3,6-8H,4-5H2,(H2,23,24).
What are the key properties of 2-[3,5-bis(trifluoromethyl)phenyl]sulfonylethyl 2-aminopyridine-3-carboxylate?
2-[3,5-bis(trifluoromethyl)phenyl]sulfonylethyl 2-aminopyridine-3-carboxylate has a molecular weight of 442.34 g/mol, XLogP of 3.33, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3,5-bis(trifluoromethyl)phenyl]sulfonylethyl 2-aminopyridine-3-carboxylate is sourced from PubChem (CID 11408093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).