(E)-N-[(3R)-1,1-dioxothiolan-3-yl]-3-[4-(trifluoromethyl)phenyl]but-2-enamide

C15H16F3NO3S — CID 97462505

IUPAC(E)-N-[(3R)-1,1-dioxothiolan-3-yl]-3-[4-(trifluoromethyl)phenyl]but-2-enamide
SMILESC/C(=C\C(=O)N[C@@H]1CCS(=O)(=O)C1)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C15H16F3NO3S/c1-10(11-2-4-12(5-3-11)15(16,17)18)8-14(20)19-13-6-7-23(21,22)9-13/h2-5,8,13H,6-7,9H2,1H3,(H,19,20)/b10-8+/t13-/m1/s1
InChIKeyXOGBUMRZFCQRAY-AORWBKJGSA-N
MW347.36 g/mol
LogP2.41
Rot. Bonds3

About (E)-N-[(3R)-1,1-dioxothiolan-3-yl]-3-[4-(trifluoromethyl)phenyl]but-2-enamide

(E)-N-[(3R)-1,1-dioxothiolan-3-yl]-3-[4-(trifluoromethyl)phenyl]but-2-enamide (PubChem CID 97462505) has the molecular formula C15H16F3NO3S and a molecular weight of 347.36 g/mol. Its IUPAC name is (E)-N-[(3R)-1,1-dioxothiolan-3-yl]-3-[4-(trifluoromethyl)phenyl]but-2-enamide.

Molecular Properties

Compound Name(E)-N-[(3R)-1,1-dioxothiolan-3-yl]-3-[4-(trifluoromethyl)phenyl]but-2-enamide
PubChem CID97462505
Molecular FormulaC15H16F3NO3S
Molecular Weight347.36 g/mol
Exact Mass347.08
IUPAC Name(E)-N-[(3R)-1,1-dioxothiolan-3-yl]-3-[4-(trifluoromethyl)phenyl]but-2-enamide
SMILESC/C(=C\C(=O)N[C@@H]1CCS(=O)(=O)C1)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C15H16F3NO3S/c1-10(11-2-4-12(5-3-11)15(16,17)18)8-14(20)19-13-6-7-23(21,22)9-13/h2-5,8,13H,6-7,9H2,1H3,(H,19,20)/b10-8+/t13-/m1/s1
InChIKeyXOGBUMRZFCQRAY-AORWBKJGSA-N
XLogP2.41
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.36
LogP ≤ 52.41
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

(E)-N-[(3S)-1,1-dioxothiolan-3-yl]-3-[4-(trifluoromethyl)phenyl]but-2-enamide
CID 97462506
N-(1,1-dioxothiolan-3-yl)-4-(trifluoromethyl)benzamide
CID 17475086
(Z)-N-[2-[[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl]-3-(4-fluorophenyl)but-2-enamide
CID 52515979
(Z)-N-[1-(2-amino-2-oxoethyl)piperidin-4-yl]-3-[4-(trifluoromethyl)phenyl]but-2-enamide
CID 51129462
2-[N-acetyl-4-(trifluoromethyl)anilino]-N-(1,1-dioxothiolan-3-yl)acetamide
CID 113175285
N-(1,1-dioxothiolan-3-yl)-2-[[4-(trifluoromethyl)phenyl]methylsulfanyl]propanamide
CID 17412729
4-(4-tert-butylphenyl)-N-(1,1-dioxothiolan-3-yl)-4-oxobutanamide
CID 110297964
[(2S)-1-[[(3S)-1,1-dioxothiolan-3-yl]amino]-1-oxopropan-2-yl] (E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoate
CID 8935228
(2S)-2-[[(3S)-1,1-dioxothiolan-3-yl]carbamoylamino]-3-methyl-N-[4-(trifluoromethyl)phenyl]butanamide
CID 39314643
N-[6-[(1,1-dioxothiolan-3-yl)amino]-3-pyridinyl]-4-(trifluoromethyl)benzamide
CID 113013624
4-bromo-N-[(3R)-1,1-dioxothiolan-3-yl]benzamide
CID 7083020
N-[(3R)-1,1-dioxothiolan-3-yl]benzamide
CID 40634625

Frequently Asked Questions

What is the IUPAC name of (E)-N-[(3R)-1,1-dioxothiolan-3-yl]-3-[4-(trifluoromethyl)phenyl]but-2-enamide?
The IUPAC name of (E)-N-[(3R)-1,1-dioxothiolan-3-yl]-3-[4-(trifluoromethyl)phenyl]but-2-enamide (CID 97462505) is (E)-N-[(3R)-1,1-dioxothiolan-3-yl]-3-[4-(trifluoromethyl)phenyl]but-2-enamide.
What is the SMILES notation for (E)-N-[(3R)-1,1-dioxothiolan-3-yl]-3-[4-(trifluoromethyl)phenyl]but-2-enamide?
The canonical SMILES for (E)-N-[(3R)-1,1-dioxothiolan-3-yl]-3-[4-(trifluoromethyl)phenyl]but-2-enamide is C/C(=C\C(=O)N[C@@H]1CCS(=O)(=O)C1)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of (E)-N-[(3R)-1,1-dioxothiolan-3-yl]-3-[4-(trifluoromethyl)phenyl]but-2-enamide?
The InChIKey is XOGBUMRZFCQRAY-AORWBKJGSA-N. The full InChI is InChI=1S/C15H16F3NO3S/c1-10(11-2-4-12(5-3-11)15(16,17)18)8-14(20)19-13-6-7-23(21,22)9-13/h2-5,8,13H,6-7,9H2,1H3,(H,19,20)/b10-8+/t13-/m1/s1.
What are the key properties of (E)-N-[(3R)-1,1-dioxothiolan-3-yl]-3-[4-(trifluoromethyl)phenyl]but-2-enamide?
(E)-N-[(3R)-1,1-dioxothiolan-3-yl]-3-[4-(trifluoromethyl)phenyl]but-2-enamide has a molecular weight of 347.36 g/mol, XLogP of 2.41, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[(3R)-1,1-dioxothiolan-3-yl]-3-[4-(trifluoromethyl)phenyl]but-2-enamide is sourced from PubChem (CID 97462505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).