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

C17H16F3N3O2S — CID 168898921

IUPAC5-cyano-N-ethyl-N-[2,2,2-trifluoro-1-(3-methylphenyl)ethyl]pyridine-3-sulfonamide
SMILESCCN(C(c1cccc(C)c1)C(F)(F)F)S(=O)(=O)c1cncc(C#N)c1
InChIInChI=1S/C17H16F3N3O2S/c1-3-23(26(24,25)15-8-13(9-21)10-22-11-15)16(17(18,19)20)14-6-4-5-12(2)7-14/h4-8,10-11,16H,3H2,1-2H3
InChIKeyFVKWJPDTBPXKTP-UHFFFAOYSA-N
MW383.40 g/mol
LogP3.58
Rot. Bonds5

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

5-cyano-N-ethyl-N-[2,2,2-trifluoro-1-(3-methylphenyl)ethyl]pyridine-3-sulfonamide (PubChem CID 168898921) has the molecular formula C17H16F3N3O2S and a molecular weight of 383.40 g/mol. Its IUPAC name is 5-cyano-N-ethyl-N-[2,2,2-trifluoro-1-(3-methylphenyl)ethyl]pyridine-3-sulfonamide.

Molecular Properties

Compound Name5-cyano-N-ethyl-N-[2,2,2-trifluoro-1-(3-methylphenyl)ethyl]pyridine-3-sulfonamide
PubChem CID168898921
Molecular FormulaC17H16F3N3O2S
Molecular Weight383.40 g/mol
Exact Mass383.09
IUPAC Name5-cyano-N-ethyl-N-[2,2,2-trifluoro-1-(3-methylphenyl)ethyl]pyridine-3-sulfonamide
SMILESCCN(C(c1cccc(C)c1)C(F)(F)F)S(=O)(=O)c1cncc(C#N)c1
InChIInChI=1S/C17H16F3N3O2S/c1-3-23(26(24,25)15-8-13(9-21)10-22-11-15)16(17(18,19)20)14-6-4-5-12(2)7-14/h4-8,10-11,16H,3H2,1-2H3
InChIKeyFVKWJPDTBPXKTP-UHFFFAOYSA-N
XLogP3.58
TPSA74.06 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.40
LogP ≤ 53.58
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-methylphenyl)ethyl]pyridine-3-sulfonamide?
The IUPAC name of 5-cyano-N-ethyl-N-[2,2,2-trifluoro-1-(3-methylphenyl)ethyl]pyridine-3-sulfonamide (CID 168898921) is 5-cyano-N-ethyl-N-[2,2,2-trifluoro-1-(3-methylphenyl)ethyl]pyridine-3-sulfonamide.
What is the SMILES notation for 5-cyano-N-ethyl-N-[2,2,2-trifluoro-1-(3-methylphenyl)ethyl]pyridine-3-sulfonamide?
The canonical SMILES for 5-cyano-N-ethyl-N-[2,2,2-trifluoro-1-(3-methylphenyl)ethyl]pyridine-3-sulfonamide is CCN(C(c1cccc(C)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-methylphenyl)ethyl]pyridine-3-sulfonamide?
The InChIKey is FVKWJPDTBPXKTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16F3N3O2S/c1-3-23(26(24,25)15-8-13(9-21)10-22-11-15)16(17(18,19)20)14-6-4-5-12(2)7-14/h4-8,10-11,16H,3H2,1-2H3.
What are the key properties of 5-cyano-N-ethyl-N-[2,2,2-trifluoro-1-(3-methylphenyl)ethyl]pyridine-3-sulfonamide?
5-cyano-N-ethyl-N-[2,2,2-trifluoro-1-(3-methylphenyl)ethyl]pyridine-3-sulfonamide has a molecular weight of 383.40 g/mol, XLogP of 3.58, 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-methylphenyl)ethyl]pyridine-3-sulfonamide is sourced from PubChem (CID 168898921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).