3-(benzenesulfonyl)-4,4,4-trifluoro-2-methylbut-2-enamide

C11H10F3NO3S — CID 175830826

IUPAC3-(benzenesulfonyl)-4,4,4-trifluoro-2-methylbut-2-enamide
SMILESCC(C(N)=O)=C(C(F)(F)F)S(=O)(=O)c1ccccc1
InChIInChI=1S/C11H10F3NO3S/c1-7(10(15)16)9(11(12,13)14)19(17,18)8-5-3-2-4-6-8/h2-6H,1H3,(H2,15,16)
InChIKeyTVIPYIUDYMGVAI-UHFFFAOYSA-N
MW293.27 g/mol
LogP1.78
Rot. Bonds3

About 3-(benzenesulfonyl)-4,4,4-trifluoro-2-methylbut-2-enamide

3-(benzenesulfonyl)-4,4,4-trifluoro-2-methylbut-2-enamide (PubChem CID 175830826) has the molecular formula C11H10F3NO3S and a molecular weight of 293.27 g/mol. Its IUPAC name is 3-(benzenesulfonyl)-4,4,4-trifluoro-2-methylbut-2-enamide.

Molecular Properties

Compound Name3-(benzenesulfonyl)-4,4,4-trifluoro-2-methylbut-2-enamide
PubChem CID175830826
Molecular FormulaC11H10F3NO3S
Molecular Weight293.27 g/mol
Exact Mass293.03
IUPAC Name3-(benzenesulfonyl)-4,4,4-trifluoro-2-methylbut-2-enamide
SMILESCC(C(N)=O)=C(C(F)(F)F)S(=O)(=O)c1ccccc1
InChIInChI=1S/C11H10F3NO3S/c1-7(10(15)16)9(11(12,13)14)19(17,18)8-5-3-2-4-6-8/h2-6H,1H3,(H2,15,16)
InChIKeyTVIPYIUDYMGVAI-UHFFFAOYSA-N
XLogP1.78
TPSA77.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.27
LogP ≤ 51.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(benzenesulfonyl)-4,4,4-trifluoro-2-methylbut-2-enamide?
The IUPAC name of 3-(benzenesulfonyl)-4,4,4-trifluoro-2-methylbut-2-enamide (CID 175830826) is 3-(benzenesulfonyl)-4,4,4-trifluoro-2-methylbut-2-enamide.
What is the SMILES notation for 3-(benzenesulfonyl)-4,4,4-trifluoro-2-methylbut-2-enamide?
The canonical SMILES for 3-(benzenesulfonyl)-4,4,4-trifluoro-2-methylbut-2-enamide is CC(C(N)=O)=C(C(F)(F)F)S(=O)(=O)c1ccccc1.
What is the InChIKey of 3-(benzenesulfonyl)-4,4,4-trifluoro-2-methylbut-2-enamide?
The InChIKey is TVIPYIUDYMGVAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10F3NO3S/c1-7(10(15)16)9(11(12,13)14)19(17,18)8-5-3-2-4-6-8/h2-6H,1H3,(H2,15,16).
What are the key properties of 3-(benzenesulfonyl)-4,4,4-trifluoro-2-methylbut-2-enamide?
3-(benzenesulfonyl)-4,4,4-trifluoro-2-methylbut-2-enamide has a molecular weight of 293.27 g/mol, XLogP of 1.78, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(benzenesulfonyl)-4,4,4-trifluoro-2-methylbut-2-enamide is sourced from PubChem (CID 175830826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).