N-(1-methylsulfonylpropan-2-yl)-3-[3-(trifluoromethyl)phenyl]but-2-enamide

C15H18F3NO3S — CID 71994715

IUPACN-(1-methylsulfonylpropan-2-yl)-3-[3-(trifluoromethyl)phenyl]but-2-enamide
SMILESCC(=CC(=O)NC(C)CS(C)(=O)=O)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C15H18F3NO3S/c1-10(7-14(20)19-11(2)9-23(3,21)22)12-5-4-6-13(8-12)15(16,17)18/h4-8,11H,9H2,1-3H3,(H,19,20)
InChIKeyWIXKUHFKGFKKTL-UHFFFAOYSA-N
MW349.37 g/mol
LogP2.66
Rot. Bonds5

About N-(1-methylsulfonylpropan-2-yl)-3-[3-(trifluoromethyl)phenyl]but-2-enamide

N-(1-methylsulfonylpropan-2-yl)-3-[3-(trifluoromethyl)phenyl]but-2-enamide (PubChem CID 71994715) has the molecular formula C15H18F3NO3S and a molecular weight of 349.37 g/mol. Its IUPAC name is N-(1-methylsulfonylpropan-2-yl)-3-[3-(trifluoromethyl)phenyl]but-2-enamide.

Molecular Properties

Compound NameN-(1-methylsulfonylpropan-2-yl)-3-[3-(trifluoromethyl)phenyl]but-2-enamide
PubChem CID71994715
Molecular FormulaC15H18F3NO3S
Molecular Weight349.37 g/mol
Exact Mass349.10
IUPAC NameN-(1-methylsulfonylpropan-2-yl)-3-[3-(trifluoromethyl)phenyl]but-2-enamide
SMILESCC(=CC(=O)NC(C)CS(C)(=O)=O)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C15H18F3NO3S/c1-10(7-14(20)19-11(2)9-23(3,21)22)12-5-4-6-13(8-12)15(16,17)18/h4-8,11H,9H2,1-3H3,(H,19,20)
InChIKeyWIXKUHFKGFKKTL-UHFFFAOYSA-N
XLogP2.66
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
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': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

N-[(2S)-4-methylsulfonylbutan-2-yl]-3-(trifluoromethyl)benzamide
CID 70987921
N-(pyridin-2-ylmethyl)-3-[3-(trifluoromethyl)phenyl]but-2-enamide
CID 71870789
(Z)-N-(2H-tetrazol-5-yl)-3-[3-(trifluoromethyl)phenyl]but-2-enamide
CID 75533888
N-[1-(cyanomethylamino)-3-methylsulfonyl-1-oxopropan-2-yl]-3-(trifluoromethyl)benzamide
CID 23018532
N-(4-bromobutan-2-yl)-3-(trifluoromethyl)benzamide
CID 83180357
1-[4-(1-hydroxyethyl)piperidin-1-yl]-3-[3-(trifluoromethyl)phenyl]but-2-en-1-one
CID 111470248
N-methylsulfonyl-3-(trifluoromethyl)benzamide
CID 47232687
2-amino-N-(1-methylsulfonylpropan-2-yl)-2-phenylpropanamide
CID 64642432
N-(5-bromopentan-2-yl)-3-(trifluoromethyl)benzamide
CID 114316538
N-[2-amino-5-[3-(trifluoromethyl)benzoyl]phenyl]propane-2-sulfonamide
CID 10810174
N-[(2S)-4-phenylbutan-2-yl]-3-(trifluoromethyl)benzamide
CID 2521792
N-(2-oxopropyl)-3-(trifluoromethyl)benzamide
CID 64997394

Frequently Asked Questions

What is the IUPAC name of N-(1-methylsulfonylpropan-2-yl)-3-[3-(trifluoromethyl)phenyl]but-2-enamide?
The IUPAC name of N-(1-methylsulfonylpropan-2-yl)-3-[3-(trifluoromethyl)phenyl]but-2-enamide (CID 71994715) is N-(1-methylsulfonylpropan-2-yl)-3-[3-(trifluoromethyl)phenyl]but-2-enamide.
What is the SMILES notation for N-(1-methylsulfonylpropan-2-yl)-3-[3-(trifluoromethyl)phenyl]but-2-enamide?
The canonical SMILES for N-(1-methylsulfonylpropan-2-yl)-3-[3-(trifluoromethyl)phenyl]but-2-enamide is CC(=CC(=O)NC(C)CS(C)(=O)=O)c1cccc(C(F)(F)F)c1.
What is the InChIKey of N-(1-methylsulfonylpropan-2-yl)-3-[3-(trifluoromethyl)phenyl]but-2-enamide?
The InChIKey is WIXKUHFKGFKKTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18F3NO3S/c1-10(7-14(20)19-11(2)9-23(3,21)22)12-5-4-6-13(8-12)15(16,17)18/h4-8,11H,9H2,1-3H3,(H,19,20).
What are the key properties of N-(1-methylsulfonylpropan-2-yl)-3-[3-(trifluoromethyl)phenyl]but-2-enamide?
N-(1-methylsulfonylpropan-2-yl)-3-[3-(trifluoromethyl)phenyl]but-2-enamide has a molecular weight of 349.37 g/mol, XLogP of 2.66, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-methylsulfonylpropan-2-yl)-3-[3-(trifluoromethyl)phenyl]but-2-enamide is sourced from PubChem (CID 71994715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).