N-(3-methylsulfonylpropyl)-3-[2-(trifluoromethyl)phenyl]but-2-enamide

C15H18F3NO3S — CID 71998741

IUPACN-(3-methylsulfonylpropyl)-3-[2-(trifluoromethyl)phenyl]but-2-enamide
SMILESCC(=CC(=O)NCCCS(C)(=O)=O)c1ccccc1C(F)(F)F
InChIInChI=1S/C15H18F3NO3S/c1-11(10-14(20)19-8-5-9-23(2,21)22)12-6-3-4-7-13(12)15(16,17)18/h3-4,6-7,10H,5,8-9H2,1-2H3,(H,19,20)
InChIKeyZVHFOSSRHDUNOL-UHFFFAOYSA-N
MW349.37 g/mol
LogP2.66
Rot. Bonds6

About N-(3-methylsulfonylpropyl)-3-[2-(trifluoromethyl)phenyl]but-2-enamide

N-(3-methylsulfonylpropyl)-3-[2-(trifluoromethyl)phenyl]but-2-enamide (PubChem CID 71998741) has the molecular formula C15H18F3NO3S and a molecular weight of 349.37 g/mol. Its IUPAC name is N-(3-methylsulfonylpropyl)-3-[2-(trifluoromethyl)phenyl]but-2-enamide.

Molecular Properties

Compound NameN-(3-methylsulfonylpropyl)-3-[2-(trifluoromethyl)phenyl]but-2-enamide
PubChem CID71998741
Molecular FormulaC15H18F3NO3S
Molecular Weight349.37 g/mol
Exact Mass349.10
IUPAC NameN-(3-methylsulfonylpropyl)-3-[2-(trifluoromethyl)phenyl]but-2-enamide
SMILESCC(=CC(=O)NCCCS(C)(=O)=O)c1ccccc1C(F)(F)F
InChIInChI=1S/C15H18F3NO3S/c1-11(10-14(20)19-8-5-9-23(2,21)22)12-6-3-4-7-13(12)15(16,17)18/h3-4,6-7,10H,5,8-9H2,1-2H3,(H,19,20)
InChIKeyZVHFOSSRHDUNOL-UHFFFAOYSA-N
XLogP2.66
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.37
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(3-methylsulfonylpropyl)-3-[2-(trifluoromethyl)phenyl]but-2-enamide?
The IUPAC name of N-(3-methylsulfonylpropyl)-3-[2-(trifluoromethyl)phenyl]but-2-enamide (CID 71998741) is N-(3-methylsulfonylpropyl)-3-[2-(trifluoromethyl)phenyl]but-2-enamide.
What is the SMILES notation for N-(3-methylsulfonylpropyl)-3-[2-(trifluoromethyl)phenyl]but-2-enamide?
The canonical SMILES for N-(3-methylsulfonylpropyl)-3-[2-(trifluoromethyl)phenyl]but-2-enamide is CC(=CC(=O)NCCCS(C)(=O)=O)c1ccccc1C(F)(F)F.
What is the InChIKey of N-(3-methylsulfonylpropyl)-3-[2-(trifluoromethyl)phenyl]but-2-enamide?
The InChIKey is ZVHFOSSRHDUNOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18F3NO3S/c1-11(10-14(20)19-8-5-9-23(2,21)22)12-6-3-4-7-13(12)15(16,17)18/h3-4,6-7,10H,5,8-9H2,1-2H3,(H,19,20).
What are the key properties of N-(3-methylsulfonylpropyl)-3-[2-(trifluoromethyl)phenyl]but-2-enamide?
N-(3-methylsulfonylpropyl)-3-[2-(trifluoromethyl)phenyl]but-2-enamide has a molecular weight of 349.37 g/mol, XLogP of 2.66, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-methylsulfonylpropyl)-3-[2-(trifluoromethyl)phenyl]but-2-enamide is sourced from PubChem (CID 71998741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).