5-cyano-N-ethyl-N-[2,2,2-trifluoro-1-(3-fluorophenyl)ethyl]pyridine-3-sulfonamide

C16H13F4N3O2S — CID 168898967

IUPAC5-cyano-N-ethyl-N-[2,2,2-trifluoro-1-(3-fluorophenyl)ethyl]pyridine-3-sulfonamide
SMILESCCN(C(c1cccc(F)c1)C(F)(F)F)S(=O)(=O)c1cncc(C#N)c1
InChIInChI=1S/C16H13F4N3O2S/c1-2-23(26(24,25)14-6-11(8-21)9-22-10-14)15(16(18,19)20)12-4-3-5-13(17)7-12/h3-7,9-10,15H,2H2,1H3
InChIKeyUMJLATUJIHBGHO-UHFFFAOYSA-N
MW387.36 g/mol
LogP3.41
Rot. Bonds5

About 5-cyano-N-ethyl-N-[2,2,2-trifluoro-1-(3-fluorophenyl)ethyl]pyridine-3-sulfonamide

5-cyano-N-ethyl-N-[2,2,2-trifluoro-1-(3-fluorophenyl)ethyl]pyridine-3-sulfonamide (PubChem CID 168898967) has the molecular formula C16H13F4N3O2S and a molecular weight of 387.36 g/mol. Its IUPAC name is 5-cyano-N-ethyl-N-[2,2,2-trifluoro-1-(3-fluorophenyl)ethyl]pyridine-3-sulfonamide.

Molecular Properties

Compound Name5-cyano-N-ethyl-N-[2,2,2-trifluoro-1-(3-fluorophenyl)ethyl]pyridine-3-sulfonamide
PubChem CID168898967
Molecular FormulaC16H13F4N3O2S
Molecular Weight387.36 g/mol
Exact Mass387.07
IUPAC Name5-cyano-N-ethyl-N-[2,2,2-trifluoro-1-(3-fluorophenyl)ethyl]pyridine-3-sulfonamide
SMILESCCN(C(c1cccc(F)c1)C(F)(F)F)S(=O)(=O)c1cncc(C#N)c1
InChIInChI=1S/C16H13F4N3O2S/c1-2-23(26(24,25)14-6-11(8-21)9-22-10-14)15(16(18,19)20)12-4-3-5-13(17)7-12/h3-7,9-10,15H,2H2,1H3
InChIKeyUMJLATUJIHBGHO-UHFFFAOYSA-N
XLogP3.41
TPSA74.06 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.36
LogP ≤ 53.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-cyano-N-ethyl-N-[2,2,2-trifluoro-1-(3-fluorophenyl)ethyl]pyridine-3-sulfonamide?
The IUPAC name of 5-cyano-N-ethyl-N-[2,2,2-trifluoro-1-(3-fluorophenyl)ethyl]pyridine-3-sulfonamide (CID 168898967) is 5-cyano-N-ethyl-N-[2,2,2-trifluoro-1-(3-fluorophenyl)ethyl]pyridine-3-sulfonamide.
What is the SMILES notation for 5-cyano-N-ethyl-N-[2,2,2-trifluoro-1-(3-fluorophenyl)ethyl]pyridine-3-sulfonamide?
The canonical SMILES for 5-cyano-N-ethyl-N-[2,2,2-trifluoro-1-(3-fluorophenyl)ethyl]pyridine-3-sulfonamide is CCN(C(c1cccc(F)c1)C(F)(F)F)S(=O)(=O)c1cncc(C#N)c1.
What is the InChIKey of 5-cyano-N-ethyl-N-[2,2,2-trifluoro-1-(3-fluorophenyl)ethyl]pyridine-3-sulfonamide?
The InChIKey is UMJLATUJIHBGHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13F4N3O2S/c1-2-23(26(24,25)14-6-11(8-21)9-22-10-14)15(16(18,19)20)12-4-3-5-13(17)7-12/h3-7,9-10,15H,2H2,1H3.
What are the key properties of 5-cyano-N-ethyl-N-[2,2,2-trifluoro-1-(3-fluorophenyl)ethyl]pyridine-3-sulfonamide?
5-cyano-N-ethyl-N-[2,2,2-trifluoro-1-(3-fluorophenyl)ethyl]pyridine-3-sulfonamide has a molecular weight of 387.36 g/mol, XLogP of 3.41, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-cyano-N-ethyl-N-[2,2,2-trifluoro-1-(3-fluorophenyl)ethyl]pyridine-3-sulfonamide is sourced from PubChem (CID 168898967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).