(E)-N-(1,1,2,2,2-pentafluoroethylsulfonyl)but-2-enamide

C6H6F5NO3S — CID 164845146

IUPAC(E)-N-(1,1,2,2,2-pentafluoroethylsulfonyl)but-2-enamide
SMILESC/C=C/C(=O)NS(=O)(=O)C(F)(F)C(F)(F)F
InChIInChI=1S/C6H6F5NO3S/c1-2-3-4(13)12-16(14,15)6(10,11)5(7,8)9/h2-3H,1H3,(H,12,13)/b3-2+
InChIKeyKBYVVNLNRYQUKK-NSCUHMNNSA-N
MW267.18 g/mol
LogP1.16
Rot. Bonds3

About (E)-N-(1,1,2,2,2-pentafluoroethylsulfonyl)but-2-enamide

(E)-N-(1,1,2,2,2-pentafluoroethylsulfonyl)but-2-enamide (PubChem CID 164845146) has the molecular formula C6H6F5NO3S and a molecular weight of 267.18 g/mol. Its IUPAC name is (E)-N-(1,1,2,2,2-pentafluoroethylsulfonyl)but-2-enamide.

Molecular Properties

Compound Name(E)-N-(1,1,2,2,2-pentafluoroethylsulfonyl)but-2-enamide
PubChem CID164845146
Molecular FormulaC6H6F5NO3S
Molecular Weight267.18 g/mol
Exact Mass267.00
IUPAC Name(E)-N-(1,1,2,2,2-pentafluoroethylsulfonyl)but-2-enamide
SMILESC/C=C/C(=O)NS(=O)(=O)C(F)(F)C(F)(F)F
InChIInChI=1S/C6H6F5NO3S/c1-2-3-4(13)12-16(14,15)6(10,11)5(7,8)9/h2-3H,1H3,(H,12,13)/b3-2+
InChIKeyKBYVVNLNRYQUKK-NSCUHMNNSA-N
XLogP1.16
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.18
LogP ≤ 51.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

Analyze (E)-N-(1,1,2,2,2-pentafluoroethylsulfonyl)but-2-enamide 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 (E)-N-(1,1,2,2,2-pentafluoroethylsulfonyl)but-2-enamide?
The IUPAC name of (E)-N-(1,1,2,2,2-pentafluoroethylsulfonyl)but-2-enamide (CID 164845146) is (E)-N-(1,1,2,2,2-pentafluoroethylsulfonyl)but-2-enamide.
What is the SMILES notation for (E)-N-(1,1,2,2,2-pentafluoroethylsulfonyl)but-2-enamide?
The canonical SMILES for (E)-N-(1,1,2,2,2-pentafluoroethylsulfonyl)but-2-enamide is C/C=C/C(=O)NS(=O)(=O)C(F)(F)C(F)(F)F.
What is the InChIKey of (E)-N-(1,1,2,2,2-pentafluoroethylsulfonyl)but-2-enamide?
The InChIKey is KBYVVNLNRYQUKK-NSCUHMNNSA-N. The full InChI is InChI=1S/C6H6F5NO3S/c1-2-3-4(13)12-16(14,15)6(10,11)5(7,8)9/h2-3H,1H3,(H,12,13)/b3-2+.
What are the key properties of (E)-N-(1,1,2,2,2-pentafluoroethylsulfonyl)but-2-enamide?
(E)-N-(1,1,2,2,2-pentafluoroethylsulfonyl)but-2-enamide has a molecular weight of 267.18 g/mol, XLogP of 1.16, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-(1,1,2,2,2-pentafluoroethylsulfonyl)but-2-enamide is sourced from PubChem (CID 164845146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).