(E)-N-(1,1-dioxothiolan-3-yl)-3-(4-fluorophenyl)-N-(2-methylpropyl)prop-2-enamide

C17H22FNO3S — CID 6224010

IUPAC(E)-N-(1,1-dioxothiolan-3-yl)-3-(4-fluorophenyl)-N-(2-methylpropyl)prop-2-enamide
SMILESCC(C)CN(C(=O)/C=C/c1ccc(F)cc1)C1CCS(=O)(=O)C1
InChIInChI=1S/C17H22FNO3S/c1-13(2)11-19(16-9-10-23(21,22)12-16)17(20)8-5-14-3-6-15(18)7-4-14/h3-8,13,16H,9-12H2,1-2H3/b8-5+
InChIKeyAOIDAJPXAKMHGU-VMPITWQZSA-N
MW339.43 g/mol
LogP2.51
Rot. Bonds5

About (E)-N-(1,1-dioxothiolan-3-yl)-3-(4-fluorophenyl)-N-(2-methylpropyl)prop-2-enamide

(E)-N-(1,1-dioxothiolan-3-yl)-3-(4-fluorophenyl)-N-(2-methylpropyl)prop-2-enamide (PubChem CID 6224010) has the molecular formula C17H22FNO3S and a molecular weight of 339.43 g/mol. Its IUPAC name is (E)-N-(1,1-dioxothiolan-3-yl)-3-(4-fluorophenyl)-N-(2-methylpropyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-(1,1-dioxothiolan-3-yl)-3-(4-fluorophenyl)-N-(2-methylpropyl)prop-2-enamide
PubChem CID6224010
Molecular FormulaC17H22FNO3S
Molecular Weight339.43 g/mol
Exact Mass339.13
IUPAC Name(E)-N-(1,1-dioxothiolan-3-yl)-3-(4-fluorophenyl)-N-(2-methylpropyl)prop-2-enamide
SMILESCC(C)CN(C(=O)/C=C/c1ccc(F)cc1)C1CCS(=O)(=O)C1
InChIInChI=1S/C17H22FNO3S/c1-13(2)11-19(16-9-10-23(21,22)12-16)17(20)8-5-14-3-6-15(18)7-4-14/h3-8,13,16H,9-12H2,1-2H3/b8-5+
InChIKeyAOIDAJPXAKMHGU-VMPITWQZSA-N
XLogP2.51
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.43
LogP ≤ 52.51
H-Bond Donors ≤ 50
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-[(3R)-1,1-dioxothiolan-3-yl]-3-(4-methoxyphenyl)-N-(2-methylpropyl)prop-2-enamide
CID 7260080
(E)-3-(2,4-dimethylphenyl)-N-(1,1-dioxothiolan-3-yl)-N-(2-methylpropyl)prop-2-enamide
CID 42884758
3-[4-(difluoromethoxy)phenyl]-N-(1,1-dioxothiolan-3-yl)-N-propylprop-2-enamide
CID 78771470
[2-[(1,1-dioxothiolan-3-yl)-(2-methylpropyl)amino]-2-oxoethyl] 3-(4-methylsulfanylphenyl)prop-2-enoate
CID 5109746
[2-[[(3S)-1,1-dioxothiolan-3-yl]-(2-methylpropyl)amino]-2-oxoethyl] (E)-3-(4-chlorophenyl)prop-2-enoate
CID 7868020
(E)-3-(4-chlorophenyl)-N-[(3S)-1,1-dioxothiolan-3-yl]-N-[(4-propan-2-ylphenyl)methyl]prop-2-enamide
CID 6586278
(E)-3-(3,4-dichlorophenyl)-N-(1,1-dioxothiolan-3-yl)-N-propylprop-2-enamide
CID 51144965
(E)-3-(4-chlorophenyl)-N-(1,1-dioxothiolan-3-yl)-N-(2-methoxyethyl)prop-2-enamide
CID 127124798
N-butyl-N-(1,1-dioxothiolan-3-yl)-3-(4-methoxyphenyl)prop-2-enamide
CID 71962633
(E)-3-[4-(difluoromethoxy)phenyl]-N-[(3R)-1,1-dioxothiolan-3-yl]-N',N'-dimethylprop-2-enehydrazide
CID 39967572
N-[[4-(dimethylamino)phenyl]methyl]-N-(1,1-dioxothiolan-3-yl)-3-(4-methylphenyl)prop-2-enamide
CID 4257469
(E)-N-(1,1-dioxothiolan-3-yl)-N-methyl-3-[4-(trifluoromethyl)phenyl]prop-2-enamide
CID 46426344

Frequently Asked Questions

What is the IUPAC name of (E)-N-(1,1-dioxothiolan-3-yl)-3-(4-fluorophenyl)-N-(2-methylpropyl)prop-2-enamide?
The IUPAC name of (E)-N-(1,1-dioxothiolan-3-yl)-3-(4-fluorophenyl)-N-(2-methylpropyl)prop-2-enamide (CID 6224010) is (E)-N-(1,1-dioxothiolan-3-yl)-3-(4-fluorophenyl)-N-(2-methylpropyl)prop-2-enamide.
What is the SMILES notation for (E)-N-(1,1-dioxothiolan-3-yl)-3-(4-fluorophenyl)-N-(2-methylpropyl)prop-2-enamide?
The canonical SMILES for (E)-N-(1,1-dioxothiolan-3-yl)-3-(4-fluorophenyl)-N-(2-methylpropyl)prop-2-enamide is CC(C)CN(C(=O)/C=C/c1ccc(F)cc1)C1CCS(=O)(=O)C1.
What is the InChIKey of (E)-N-(1,1-dioxothiolan-3-yl)-3-(4-fluorophenyl)-N-(2-methylpropyl)prop-2-enamide?
The InChIKey is AOIDAJPXAKMHGU-VMPITWQZSA-N. The full InChI is InChI=1S/C17H22FNO3S/c1-13(2)11-19(16-9-10-23(21,22)12-16)17(20)8-5-14-3-6-15(18)7-4-14/h3-8,13,16H,9-12H2,1-2H3/b8-5+.
What are the key properties of (E)-N-(1,1-dioxothiolan-3-yl)-3-(4-fluorophenyl)-N-(2-methylpropyl)prop-2-enamide?
(E)-N-(1,1-dioxothiolan-3-yl)-3-(4-fluorophenyl)-N-(2-methylpropyl)prop-2-enamide has a molecular weight of 339.43 g/mol, XLogP of 2.51, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-(1,1-dioxothiolan-3-yl)-3-(4-fluorophenyl)-N-(2-methylpropyl)prop-2-enamide is sourced from PubChem (CID 6224010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).