3-[1-(2-cyano-3-fluoroanilino)ethyl]benzenesulfonamide

C15H14FN3O2S — CID 51083454

IUPAC3-[1-(2-cyano-3-fluoroanilino)ethyl]benzenesulfonamide
SMILESCC(Nc1cccc(F)c1C#N)c1cccc(S(N)(=O)=O)c1
InChIInChI=1S/C15H14FN3O2S/c1-10(11-4-2-5-12(8-11)22(18,20)21)19-15-7-3-6-14(16)13(15)9-17/h2-8,10,19H,1H3,(H2,18,20,21)
InChIKeyQYNTWUHQHSUVEQ-UHFFFAOYSA-N
MW319.36 g/mol
LogP2.52
Rot. Bonds4

About 3-[1-(2-cyano-3-fluoroanilino)ethyl]benzenesulfonamide

3-[1-(2-cyano-3-fluoroanilino)ethyl]benzenesulfonamide (PubChem CID 51083454) has the molecular formula C15H14FN3O2S and a molecular weight of 319.36 g/mol. Its IUPAC name is 3-[1-(2-cyano-3-fluoroanilino)ethyl]benzenesulfonamide.

Molecular Properties

Compound Name3-[1-(2-cyano-3-fluoroanilino)ethyl]benzenesulfonamide
PubChem CID51083454
Molecular FormulaC15H14FN3O2S
Molecular Weight319.36 g/mol
Exact Mass319.08
IUPAC Name3-[1-(2-cyano-3-fluoroanilino)ethyl]benzenesulfonamide
SMILESCC(Nc1cccc(F)c1C#N)c1cccc(S(N)(=O)=O)c1
InChIInChI=1S/C15H14FN3O2S/c1-10(11-4-2-5-12(8-11)22(18,20)21)19-15-7-3-6-14(16)13(15)9-17/h2-8,10,19H,1H3,(H2,18,20,21)
InChIKeyQYNTWUHQHSUVEQ-UHFFFAOYSA-N
XLogP2.52
TPSA95.98 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.36
LogP ≤ 52.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[1-(2-cyano-3-fluoroanilino)ethyl]benzenesulfonamide?
The IUPAC name of 3-[1-(2-cyano-3-fluoroanilino)ethyl]benzenesulfonamide (CID 51083454) is 3-[1-(2-cyano-3-fluoroanilino)ethyl]benzenesulfonamide.
What is the SMILES notation for 3-[1-(2-cyano-3-fluoroanilino)ethyl]benzenesulfonamide?
The canonical SMILES for 3-[1-(2-cyano-3-fluoroanilino)ethyl]benzenesulfonamide is CC(Nc1cccc(F)c1C#N)c1cccc(S(N)(=O)=O)c1.
What is the InChIKey of 3-[1-(2-cyano-3-fluoroanilino)ethyl]benzenesulfonamide?
The InChIKey is QYNTWUHQHSUVEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14FN3O2S/c1-10(11-4-2-5-12(8-11)22(18,20)21)19-15-7-3-6-14(16)13(15)9-17/h2-8,10,19H,1H3,(H2,18,20,21).
What are the key properties of 3-[1-(2-cyano-3-fluoroanilino)ethyl]benzenesulfonamide?
3-[1-(2-cyano-3-fluoroanilino)ethyl]benzenesulfonamide has a molecular weight of 319.36 g/mol, XLogP of 2.52, 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-3-fluoroanilino)ethyl]benzenesulfonamide is sourced from PubChem (CID 51083454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).