3-[1-[2-cyano-4-(trifluoromethyl)anilino]ethyl]benzenesulfonamide

C16H14F3N3O2S — CID 75426029

IUPAC3-[1-[2-cyano-4-(trifluoromethyl)anilino]ethyl]benzenesulfonamide
SMILESCC(Nc1ccc(C(F)(F)F)cc1C#N)c1cccc(S(N)(=O)=O)c1
InChIInChI=1S/C16H14F3N3O2S/c1-10(11-3-2-4-14(8-11)25(21,23)24)22-15-6-5-13(16(17,18)19)7-12(15)9-20/h2-8,10,22H,1H3,(H2,21,23,24)
InChIKeyRWWHJBUIPHYXIL-UHFFFAOYSA-N
MW369.37 g/mol
LogP3.40
Rot. Bonds4

About 3-[1-[2-cyano-4-(trifluoromethyl)anilino]ethyl]benzenesulfonamide

3-[1-[2-cyano-4-(trifluoromethyl)anilino]ethyl]benzenesulfonamide (PubChem CID 75426029) has the molecular formula C16H14F3N3O2S and a molecular weight of 369.37 g/mol. Its IUPAC name is 3-[1-[2-cyano-4-(trifluoromethyl)anilino]ethyl]benzenesulfonamide.

Molecular Properties

Compound Name3-[1-[2-cyano-4-(trifluoromethyl)anilino]ethyl]benzenesulfonamide
PubChem CID75426029
Molecular FormulaC16H14F3N3O2S
Molecular Weight369.37 g/mol
Exact Mass369.08
IUPAC Name3-[1-[2-cyano-4-(trifluoromethyl)anilino]ethyl]benzenesulfonamide
SMILESCC(Nc1ccc(C(F)(F)F)cc1C#N)c1cccc(S(N)(=O)=O)c1
InChIInChI=1S/C16H14F3N3O2S/c1-10(11-3-2-4-14(8-11)25(21,23)24)22-15-6-5-13(16(17,18)19)7-12(15)9-20/h2-8,10,22H,1H3,(H2,21,23,24)
InChIKeyRWWHJBUIPHYXIL-UHFFFAOYSA-N
XLogP3.40
TPSA95.98 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.37
LogP ≤ 53.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 3-[1-[2-cyano-4-(trifluoromethyl)anilino]ethyl]benzenesulfonamide 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 3-[1-[2-cyano-4-(trifluoromethyl)anilino]ethyl]benzenesulfonamide?
The IUPAC name of 3-[1-[2-cyano-4-(trifluoromethyl)anilino]ethyl]benzenesulfonamide (CID 75426029) is 3-[1-[2-cyano-4-(trifluoromethyl)anilino]ethyl]benzenesulfonamide.
What is the SMILES notation for 3-[1-[2-cyano-4-(trifluoromethyl)anilino]ethyl]benzenesulfonamide?
The canonical SMILES for 3-[1-[2-cyano-4-(trifluoromethyl)anilino]ethyl]benzenesulfonamide is CC(Nc1ccc(C(F)(F)F)cc1C#N)c1cccc(S(N)(=O)=O)c1.
What is the InChIKey of 3-[1-[2-cyano-4-(trifluoromethyl)anilino]ethyl]benzenesulfonamide?
The InChIKey is RWWHJBUIPHYXIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14F3N3O2S/c1-10(11-3-2-4-14(8-11)25(21,23)24)22-15-6-5-13(16(17,18)19)7-12(15)9-20/h2-8,10,22H,1H3,(H2,21,23,24).
What are the key properties of 3-[1-[2-cyano-4-(trifluoromethyl)anilino]ethyl]benzenesulfonamide?
3-[1-[2-cyano-4-(trifluoromethyl)anilino]ethyl]benzenesulfonamide has a molecular weight of 369.37 g/mol, XLogP of 3.40, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[2-cyano-4-(trifluoromethyl)anilino]ethyl]benzenesulfonamide is sourced from PubChem (CID 75426029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).