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

C19H22F3NO3S2 — CID 42940164

IUPAC(E)-N-cyclopentyl-N-(1,1-dioxothiolan-3-yl)-3-[4-(trifluoromethylsulfanyl)phenyl]prop-2-enamide
SMILESO=C(/C=C/c1ccc(SC(F)(F)F)cc1)N(C1CCCC1)C1CCS(=O)(=O)C1
InChIInChI=1S/C19H22F3NO3S2/c20-19(21,22)27-17-8-5-14(6-9-17)7-10-18(24)23(15-3-1-2-4-15)16-11-12-28(25,26)13-16/h5-10,15-16H,1-4,11-13H2/b10-7+
InChIKeyABACGVXCXSEXKD-JXMROGBWSA-N
MW433.52 g/mol
LogP4.27
Rot. Bonds5

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

(E)-N-cyclopentyl-N-(1,1-dioxothiolan-3-yl)-3-[4-(trifluoromethylsulfanyl)phenyl]prop-2-enamide (PubChem CID 42940164) has the molecular formula C19H22F3NO3S2 and a molecular weight of 433.52 g/mol. Its IUPAC name is (E)-N-cyclopentyl-N-(1,1-dioxothiolan-3-yl)-3-[4-(trifluoromethylsulfanyl)phenyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-N-cyclopentyl-N-(1,1-dioxothiolan-3-yl)-3-[4-(trifluoromethylsulfanyl)phenyl]prop-2-enamide
PubChem CID42940164
Molecular FormulaC19H22F3NO3S2
Molecular Weight433.52 g/mol
Exact Mass433.10
IUPAC Name(E)-N-cyclopentyl-N-(1,1-dioxothiolan-3-yl)-3-[4-(trifluoromethylsulfanyl)phenyl]prop-2-enamide
SMILESO=C(/C=C/c1ccc(SC(F)(F)F)cc1)N(C1CCCC1)C1CCS(=O)(=O)C1
InChIInChI=1S/C19H22F3NO3S2/c20-19(21,22)27-17-8-5-14(6-9-17)7-10-18(24)23(15-3-1-2-4-15)16-11-12-28(25,26)13-16/h5-10,15-16H,1-4,11-13H2/b10-7+
InChIKeyABACGVXCXSEXKD-JXMROGBWSA-N
XLogP4.27
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.52
LogP ≤ 54.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(E)-N-(1,1-dioxothiolan-3-yl)-N-prop-2-enyl-3-[4-(trifluoromethylsulfanyl)phenyl]prop-2-enamide
CID 60560788
(E)-N-(1,1-dioxothiolan-3-yl)-N-(oxolan-2-ylmethyl)-3-[4-(trifluoromethylsulfanyl)phenyl]prop-2-enamide
CID 42940040
(E)-N-(1,1-dioxothiolan-3-yl)-N-methyl-3-[4-(trifluoromethyl)phenyl]prop-2-enamide
CID 46426344
(E)-N-[2-[(3R)-1,1-dioxothiolan-3-yl]-5-methylpyrazol-3-yl]-3-[4-(trifluoromethylsulfanyl)phenyl]prop-2-enamide
CID 51934358
(E)-3-(4-chlorophenyl)-N-[(3S)-1,1-dioxothiolan-3-yl]-N-methylprop-2-enamide
CID 6594755
(E)-3-(5-bromo-2-fluorophenyl)-N-cyclopropyl-N-(1,1-dioxothiolan-3-yl)prop-2-enamide
CID 55464928
N-cyclopentyl-N-[(3R)-1,1-dioxothiolan-3-yl]-3-fluorobenzamide
CID 25471531
(E)-N-(1,1-dioxothiolan-3-yl)-3-(4-fluorophenyl)-N-(2-methylpropyl)prop-2-enamide
CID 6224010
2-(4-chlorophenyl)sulfanyl-N-cyclopentyl-N-(1,1-dioxothiolan-3-yl)acetamide
CID 55390046
N-cyclopentyl-N-(1,1-dioxothiolan-3-yl)-3,5-difluorobenzamide
CID 42940163
(E)-3-[4-(difluoromethoxy)phenyl]-N-[(3R)-1,1-dioxothiolan-3-yl]-N',N'-dimethylprop-2-enehydrazide
CID 39967572
N-cyclohexyl-N-[(3S)-1,1-dioxothiolan-3-yl]thiophene-3-carboxamide
CID 99577852

Frequently Asked Questions

What is the IUPAC name of (E)-N-cyclopentyl-N-(1,1-dioxothiolan-3-yl)-3-[4-(trifluoromethylsulfanyl)phenyl]prop-2-enamide?
The IUPAC name of (E)-N-cyclopentyl-N-(1,1-dioxothiolan-3-yl)-3-[4-(trifluoromethylsulfanyl)phenyl]prop-2-enamide (CID 42940164) is (E)-N-cyclopentyl-N-(1,1-dioxothiolan-3-yl)-3-[4-(trifluoromethylsulfanyl)phenyl]prop-2-enamide.
What is the SMILES notation for (E)-N-cyclopentyl-N-(1,1-dioxothiolan-3-yl)-3-[4-(trifluoromethylsulfanyl)phenyl]prop-2-enamide?
The canonical SMILES for (E)-N-cyclopentyl-N-(1,1-dioxothiolan-3-yl)-3-[4-(trifluoromethylsulfanyl)phenyl]prop-2-enamide is O=C(/C=C/c1ccc(SC(F)(F)F)cc1)N(C1CCCC1)C1CCS(=O)(=O)C1.
What is the InChIKey of (E)-N-cyclopentyl-N-(1,1-dioxothiolan-3-yl)-3-[4-(trifluoromethylsulfanyl)phenyl]prop-2-enamide?
The InChIKey is ABACGVXCXSEXKD-JXMROGBWSA-N. The full InChI is InChI=1S/C19H22F3NO3S2/c20-19(21,22)27-17-8-5-14(6-9-17)7-10-18(24)23(15-3-1-2-4-15)16-11-12-28(25,26)13-16/h5-10,15-16H,1-4,11-13H2/b10-7+.
What are the key properties of (E)-N-cyclopentyl-N-(1,1-dioxothiolan-3-yl)-3-[4-(trifluoromethylsulfanyl)phenyl]prop-2-enamide?
(E)-N-cyclopentyl-N-(1,1-dioxothiolan-3-yl)-3-[4-(trifluoromethylsulfanyl)phenyl]prop-2-enamide has a molecular weight of 433.52 g/mol, XLogP of 4.27, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-cyclopentyl-N-(1,1-dioxothiolan-3-yl)-3-[4-(trifluoromethylsulfanyl)phenyl]prop-2-enamide is sourced from PubChem (CID 42940164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).