N-(1,1-dioxothian-4-yl)-3-[3-(trifluoromethyl)phenyl]prop-2-enamide

C15H16F3NO3S — CID 71983148

IUPACN-(1,1-dioxothian-4-yl)-3-[3-(trifluoromethyl)phenyl]prop-2-enamide
SMILESO=C(C=Cc1cccc(C(F)(F)F)c1)NC1CCS(=O)(=O)CC1
InChIInChI=1S/C15H16F3NO3S/c16-15(17,18)12-3-1-2-11(10-12)4-5-14(20)19-13-6-8-23(21,22)9-7-13/h1-5,10,13H,6-9H2,(H,19,20)
InChIKeyLFUOXIAWPUAQSQ-UHFFFAOYSA-N
MW347.36 g/mol
LogP2.41
Rot. Bonds3

About N-(1,1-dioxothian-4-yl)-3-[3-(trifluoromethyl)phenyl]prop-2-enamide

N-(1,1-dioxothian-4-yl)-3-[3-(trifluoromethyl)phenyl]prop-2-enamide (PubChem CID 71983148) has the molecular formula C15H16F3NO3S and a molecular weight of 347.36 g/mol. Its IUPAC name is N-(1,1-dioxothian-4-yl)-3-[3-(trifluoromethyl)phenyl]prop-2-enamide.

Molecular Properties

Compound NameN-(1,1-dioxothian-4-yl)-3-[3-(trifluoromethyl)phenyl]prop-2-enamide
PubChem CID71983148
Molecular FormulaC15H16F3NO3S
Molecular Weight347.36 g/mol
Exact Mass347.08
IUPAC NameN-(1,1-dioxothian-4-yl)-3-[3-(trifluoromethyl)phenyl]prop-2-enamide
SMILESO=C(C=Cc1cccc(C(F)(F)F)c1)NC1CCS(=O)(=O)CC1
InChIInChI=1S/C15H16F3NO3S/c16-15(17,18)12-3-1-2-11(10-12)4-5-14(20)19-13-6-8-23(21,22)9-7-13/h1-5,10,13H,6-9H2,(H,19,20)
InChIKeyLFUOXIAWPUAQSQ-UHFFFAOYSA-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-(1-pyrimidin-2-ylpiperidin-4-yl)-3-[3-(trifluoromethyl)phenyl]prop-2-enamide
CID 51115669
(E)-N-[1-(3-methylbut-2-enyl)piperidin-4-yl]-3-[3-(trifluoromethyl)phenyl]prop-2-enamide
CID 56569607
(E)-N-(2-methylcyclohexyl)-3-[3-(trifluoromethyl)phenyl]prop-2-enamide
CID 6219909
(E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoyl chloride
CID 5375564
(E)-N-[(3S)-1,1-dioxothiolan-3-yl]-3-phenylprop-2-enamide
CID 7064383
(E)-N-(2,6-dichlorophenyl)-3-[3-(trifluoromethyl)phenyl]prop-2-enamide
CID 18808995
4-[[(E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoyl]amino]benzoic acid
CID 13228845
(Z)-4-[3-(trifluoromethyl)phenyl]but-3-en-2-one
CID 23274083
1,1-dioxo-N-[3-(trifluoromethyl)phenyl]thian-4-amine
CID 43511458
(E)-N-(2,5-dichlorophenyl)-3-[3-(trifluoromethyl)phenyl]prop-2-enamide
CID 18808993
(E)-N-(4-propan-2-ylphenyl)-3-[3-(trifluoromethyl)phenyl]prop-2-enamide
CID 7957085
N-(2-methylphenyl)-3-[3-(trifluoromethyl)phenyl]prop-2-enamide
CID 875130

Frequently Asked Questions

What is the IUPAC name of N-(1,1-dioxothian-4-yl)-3-[3-(trifluoromethyl)phenyl]prop-2-enamide?
The IUPAC name of N-(1,1-dioxothian-4-yl)-3-[3-(trifluoromethyl)phenyl]prop-2-enamide (CID 71983148) is N-(1,1-dioxothian-4-yl)-3-[3-(trifluoromethyl)phenyl]prop-2-enamide.
What is the SMILES notation for N-(1,1-dioxothian-4-yl)-3-[3-(trifluoromethyl)phenyl]prop-2-enamide?
The canonical SMILES for N-(1,1-dioxothian-4-yl)-3-[3-(trifluoromethyl)phenyl]prop-2-enamide is O=C(C=Cc1cccc(C(F)(F)F)c1)NC1CCS(=O)(=O)CC1.
What is the InChIKey of N-(1,1-dioxothian-4-yl)-3-[3-(trifluoromethyl)phenyl]prop-2-enamide?
The InChIKey is LFUOXIAWPUAQSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16F3NO3S/c16-15(17,18)12-3-1-2-11(10-12)4-5-14(20)19-13-6-8-23(21,22)9-7-13/h1-5,10,13H,6-9H2,(H,19,20).
What are the key properties of N-(1,1-dioxothian-4-yl)-3-[3-(trifluoromethyl)phenyl]prop-2-enamide?
N-(1,1-dioxothian-4-yl)-3-[3-(trifluoromethyl)phenyl]prop-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 N-(1,1-dioxothian-4-yl)-3-[3-(trifluoromethyl)phenyl]prop-2-enamide is sourced from PubChem (CID 71983148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).