2-cyano-N-ethyl-N-[2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]-1,3-thiazole-5-sulfonamide

C14H11F4N3O2S2 — CID 168898958

IUPAC2-cyano-N-ethyl-N-[2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]-1,3-thiazole-5-sulfonamide
SMILESCCN(C(c1ccc(F)cc1)C(F)(F)F)S(=O)(=O)c1cnc(C#N)s1
InChIInChI=1S/C14H11F4N3O2S2/c1-2-21(25(22,23)12-8-20-11(7-19)24-12)13(14(16,17)18)9-3-5-10(15)6-4-9/h3-6,8,13H,2H2,1H3
InChIKeyZAGWLMSQMPYZBF-UHFFFAOYSA-N
MW393.39 g/mol
LogP3.47
Rot. Bonds5

About 2-cyano-N-ethyl-N-[2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]-1,3-thiazole-5-sulfonamide

2-cyano-N-ethyl-N-[2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]-1,3-thiazole-5-sulfonamide (PubChem CID 168898958) has the molecular formula C14H11F4N3O2S2 and a molecular weight of 393.39 g/mol. Its IUPAC name is 2-cyano-N-ethyl-N-[2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]-1,3-thiazole-5-sulfonamide.

Molecular Properties

Compound Name2-cyano-N-ethyl-N-[2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]-1,3-thiazole-5-sulfonamide
PubChem CID168898958
Molecular FormulaC14H11F4N3O2S2
Molecular Weight393.39 g/mol
Exact Mass393.02
IUPAC Name2-cyano-N-ethyl-N-[2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]-1,3-thiazole-5-sulfonamide
SMILESCCN(C(c1ccc(F)cc1)C(F)(F)F)S(=O)(=O)c1cnc(C#N)s1
InChIInChI=1S/C14H11F4N3O2S2/c1-2-21(25(22,23)12-8-20-11(7-19)24-12)13(14(16,17)18)9-3-5-10(15)6-4-9/h3-6,8,13H,2H2,1H3
InChIKeyZAGWLMSQMPYZBF-UHFFFAOYSA-N
XLogP3.47
TPSA74.06 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.39
LogP ≤ 53.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-cyano-N-ethyl-N-[2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]-1,3-thiazole-5-sulfonamide?
The IUPAC name of 2-cyano-N-ethyl-N-[2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]-1,3-thiazole-5-sulfonamide (CID 168898958) is 2-cyano-N-ethyl-N-[2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]-1,3-thiazole-5-sulfonamide.
What is the SMILES notation for 2-cyano-N-ethyl-N-[2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]-1,3-thiazole-5-sulfonamide?
The canonical SMILES for 2-cyano-N-ethyl-N-[2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]-1,3-thiazole-5-sulfonamide is CCN(C(c1ccc(F)cc1)C(F)(F)F)S(=O)(=O)c1cnc(C#N)s1.
What is the InChIKey of 2-cyano-N-ethyl-N-[2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]-1,3-thiazole-5-sulfonamide?
The InChIKey is ZAGWLMSQMPYZBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11F4N3O2S2/c1-2-21(25(22,23)12-8-20-11(7-19)24-12)13(14(16,17)18)9-3-5-10(15)6-4-9/h3-6,8,13H,2H2,1H3.
What are the key properties of 2-cyano-N-ethyl-N-[2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]-1,3-thiazole-5-sulfonamide?
2-cyano-N-ethyl-N-[2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]-1,3-thiazole-5-sulfonamide has a molecular weight of 393.39 g/mol, XLogP of 3.47, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyano-N-ethyl-N-[2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]-1,3-thiazole-5-sulfonamide is sourced from PubChem (CID 168898958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).