(E)-N-(1,1-dioxothiolan-3-yl)-N-(oxolan-2-ylmethyl)-3-[4-(trifluoromethylsulfanyl)phenyl]prop-2-enamide

C19H22F3NO4S2 — CID 42940040

IUPAC(E)-N-(1,1-dioxothiolan-3-yl)-N-(oxolan-2-ylmethyl)-3-[4-(trifluoromethylsulfanyl)phenyl]prop-2-enamide
SMILESO=C(/C=C/c1ccc(SC(F)(F)F)cc1)N(CC1CCCO1)C1CCS(=O)(=O)C1
InChIInChI=1S/C19H22F3NO4S2/c20-19(21,22)28-17-6-3-14(4-7-17)5-8-18(24)23(12-16-2-1-10-27-16)15-9-11-29(25,26)13-15/h3-8,15-16H,1-2,9-13H2/b8-5+
InChIKeyLKOINNLJTUQJLN-VMPITWQZSA-N
MW449.52 g/mol
LogP3.51
Rot. Bonds6

About (E)-N-(1,1-dioxothiolan-3-yl)-N-(oxolan-2-ylmethyl)-3-[4-(trifluoromethylsulfanyl)phenyl]prop-2-enamide

(E)-N-(1,1-dioxothiolan-3-yl)-N-(oxolan-2-ylmethyl)-3-[4-(trifluoromethylsulfanyl)phenyl]prop-2-enamide (PubChem CID 42940040) has the molecular formula C19H22F3NO4S2 and a molecular weight of 449.52 g/mol. Its IUPAC name is (E)-N-(1,1-dioxothiolan-3-yl)-N-(oxolan-2-ylmethyl)-3-[4-(trifluoromethylsulfanyl)phenyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-N-(1,1-dioxothiolan-3-yl)-N-(oxolan-2-ylmethyl)-3-[4-(trifluoromethylsulfanyl)phenyl]prop-2-enamide
PubChem CID42940040
Molecular FormulaC19H22F3NO4S2
Molecular Weight449.52 g/mol
Exact Mass449.09
IUPAC Name(E)-N-(1,1-dioxothiolan-3-yl)-N-(oxolan-2-ylmethyl)-3-[4-(trifluoromethylsulfanyl)phenyl]prop-2-enamide
SMILESO=C(/C=C/c1ccc(SC(F)(F)F)cc1)N(CC1CCCO1)C1CCS(=O)(=O)C1
InChIInChI=1S/C19H22F3NO4S2/c20-19(21,22)28-17-6-3-14(4-7-17)5-8-18(24)23(12-16-2-1-10-27-16)15-9-11-29(25,26)13-15/h3-8,15-16H,1-2,9-13H2/b8-5+
InChIKeyLKOINNLJTUQJLN-VMPITWQZSA-N
XLogP3.51
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.52
LogP ≤ 53.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-(4-tert-butylphenyl)-N-(1,1-dioxothiolan-3-yl)-N-(oxolan-2-ylmethyl)prop-2-enamide
CID 42944061
(E)-N-(1,1-dioxothiolan-3-yl)-N-prop-2-enyl-3-[4-(trifluoromethylsulfanyl)phenyl]prop-2-enamide
CID 60560788
(E)-N-cyclopentyl-N-(1,1-dioxothiolan-3-yl)-3-[4-(trifluoromethylsulfanyl)phenyl]prop-2-enamide
CID 42940164
3-cyclopentyl-N-[(3R)-1,1-dioxothiolan-3-yl]-N-[[(2S)-oxolan-2-yl]methyl]propanamide
CID 95150130
4-[(4-chlorophenyl)sulfanylmethyl]-N-(1,1-dioxothiolan-3-yl)-N-(oxolan-2-ylmethyl)benzamide
CID 17392053
cis-(1R,2S)-2-[[(3R)-1,1-dioxothiolan-3-yl]-[[(2S)-oxolan-2-yl]methyl]carbamoyl]cyclopropane-1-carboxylic acid
CID 125119750
(E)-N-(1,1-dioxothiolan-3-yl)-3-(4-fluorophenyl)-N-(2-methylpropyl)prop-2-enamide
CID 6224010
2-[cyclohexyl(methyl)amino]-N-(1,1-dioxothiolan-3-yl)-N-(oxolan-2-ylmethyl)acetamide
CID 55409966
2-[3-(4-fluorophenyl)prop-2-enoyl-(oxolan-2-ylmethyl)amino]acetic acid
CID 71915579
N-[(3R)-1,1-dioxothiolan-3-yl]-N-[[(2R)-oxolan-2-yl]methyl]-2-(4-phenylphenyl)acetamide
CID 9449873
N-[(3S)-1,1-dioxothiolan-3-yl]-N-[[(2R)-oxolan-2-yl]methyl]-4-phenoxybenzamide
CID 8019925
N-[(3R)-1,1-dioxothiolan-3-yl]-N-[[(2S)-oxolan-2-yl]methyl]-2-(4-phenylphenyl)acetamide
CID 9449872

Frequently Asked Questions

What is the IUPAC name of (E)-N-(1,1-dioxothiolan-3-yl)-N-(oxolan-2-ylmethyl)-3-[4-(trifluoromethylsulfanyl)phenyl]prop-2-enamide?
The IUPAC name of (E)-N-(1,1-dioxothiolan-3-yl)-N-(oxolan-2-ylmethyl)-3-[4-(trifluoromethylsulfanyl)phenyl]prop-2-enamide (CID 42940040) is (E)-N-(1,1-dioxothiolan-3-yl)-N-(oxolan-2-ylmethyl)-3-[4-(trifluoromethylsulfanyl)phenyl]prop-2-enamide.
What is the SMILES notation for (E)-N-(1,1-dioxothiolan-3-yl)-N-(oxolan-2-ylmethyl)-3-[4-(trifluoromethylsulfanyl)phenyl]prop-2-enamide?
The canonical SMILES for (E)-N-(1,1-dioxothiolan-3-yl)-N-(oxolan-2-ylmethyl)-3-[4-(trifluoromethylsulfanyl)phenyl]prop-2-enamide is O=C(/C=C/c1ccc(SC(F)(F)F)cc1)N(CC1CCCO1)C1CCS(=O)(=O)C1.
What is the InChIKey of (E)-N-(1,1-dioxothiolan-3-yl)-N-(oxolan-2-ylmethyl)-3-[4-(trifluoromethylsulfanyl)phenyl]prop-2-enamide?
The InChIKey is LKOINNLJTUQJLN-VMPITWQZSA-N. The full InChI is InChI=1S/C19H22F3NO4S2/c20-19(21,22)28-17-6-3-14(4-7-17)5-8-18(24)23(12-16-2-1-10-27-16)15-9-11-29(25,26)13-15/h3-8,15-16H,1-2,9-13H2/b8-5+.
What are the key properties of (E)-N-(1,1-dioxothiolan-3-yl)-N-(oxolan-2-ylmethyl)-3-[4-(trifluoromethylsulfanyl)phenyl]prop-2-enamide?
(E)-N-(1,1-dioxothiolan-3-yl)-N-(oxolan-2-ylmethyl)-3-[4-(trifluoromethylsulfanyl)phenyl]prop-2-enamide has a molecular weight of 449.52 g/mol, XLogP of 3.51, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-(1,1-dioxothiolan-3-yl)-N-(oxolan-2-ylmethyl)-3-[4-(trifluoromethylsulfanyl)phenyl]prop-2-enamide is sourced from PubChem (CID 42940040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).