(E)-3-[2-(difluoromethoxy)phenyl]-N-(1,1-dioxothiolan-3-yl)-N-methylprop-2-enamide

C15H17F2NO4S — CID 51327302

IUPAC(E)-3-[2-(difluoromethoxy)phenyl]-N-(1,1-dioxothiolan-3-yl)-N-methylprop-2-enamide
SMILESCN(C(=O)/C=C/c1ccccc1OC(F)F)C1CCS(=O)(=O)C1
InChIInChI=1S/C15H17F2NO4S/c1-18(12-8-9-23(20,21)10-12)14(19)7-6-11-4-2-3-5-13(11)22-15(16)17/h2-7,12,15H,8-10H2,1H3/b7-6+
InChIKeyVZOHIQBCIUITRG-VOTSOKGWSA-N
MW345.37 g/mol
LogP1.95
Rot. Bonds5

About (E)-3-[2-(difluoromethoxy)phenyl]-N-(1,1-dioxothiolan-3-yl)-N-methylprop-2-enamide

(E)-3-[2-(difluoromethoxy)phenyl]-N-(1,1-dioxothiolan-3-yl)-N-methylprop-2-enamide (PubChem CID 51327302) has the molecular formula C15H17F2NO4S and a molecular weight of 345.37 g/mol. Its IUPAC name is (E)-3-[2-(difluoromethoxy)phenyl]-N-(1,1-dioxothiolan-3-yl)-N-methylprop-2-enamide.

Molecular Properties

Compound Name(E)-3-[2-(difluoromethoxy)phenyl]-N-(1,1-dioxothiolan-3-yl)-N-methylprop-2-enamide
PubChem CID51327302
Molecular FormulaC15H17F2NO4S
Molecular Weight345.37 g/mol
Exact Mass345.08
IUPAC Name(E)-3-[2-(difluoromethoxy)phenyl]-N-(1,1-dioxothiolan-3-yl)-N-methylprop-2-enamide
SMILESCN(C(=O)/C=C/c1ccccc1OC(F)F)C1CCS(=O)(=O)C1
InChIInChI=1S/C15H17F2NO4S/c1-18(12-8-9-23(20,21)10-12)14(19)7-6-11-4-2-3-5-13(11)22-15(16)17/h2-7,12,15H,8-10H2,1H3/b7-6+
InChIKeyVZOHIQBCIUITRG-VOTSOKGWSA-N
XLogP1.95
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.37
LogP ≤ 51.95
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)-3-[4-(difluoromethoxy)-3-ethoxyphenyl]-N-(1,1-dioxothiolan-3-yl)-N-methylprop-2-enamide
CID 46558587
(E)-3-(5-bromo-2-methoxyphenyl)-N-(1,1-dioxothiolan-3-yl)-N-methylprop-2-enamide
CID 51238328
(E)-3-[4-(difluoromethoxy)phenyl]-N-[(3R)-1,1-dioxothiolan-3-yl]-N',N'-dimethylprop-2-enehydrazide
CID 39967572
(E)-N-(1,1-dioxothiolan-3-yl)-N-methyl-3-[4-(trifluoromethyl)phenyl]prop-2-enamide
CID 46426344
(E)-N-(1,1-dioxothiolan-3-yl)-N-methyl-3-thiophen-2-ylprop-2-enamide
CID 51238375
(E)-3-(4-chlorophenyl)-N-[(3S)-1,1-dioxothiolan-3-yl]-N-methylprop-2-enamide
CID 6594755
[2-[[(3R)-1,1-dioxothiolan-3-yl]-methylamino]-2-oxoethyl] (Z)-3-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-enoate
CID 93011669
(E)-N-(1,1-dioxothiolan-3-yl)-3-[5-(4-fluorophenyl)thiophen-2-yl]-N-methylprop-2-enamide
CID 46558649
[(2R)-1-[[(3S)-1,1-dioxothiolan-3-yl]-methylamino]-1-oxopropan-2-yl] (E)-3-[4-(difluoromethoxy)phenyl]prop-2-enoate
CID 8636661
(E)-N-[3-(dimethylamino)propyl]-N-(1,1-dioxothiolan-3-yl)-3-(2-nitrophenyl)prop-2-enamide
CID 78837588
(E)-N-(1,1-dioxothiolan-3-yl)-3-(2-ethyl-1-benzofuran-3-yl)-N-methylprop-2-enamide
CID 51238417
3-[4-(difluoromethoxy)phenyl]-N-(1,1-dioxothiolan-3-yl)-N-propylprop-2-enamide
CID 78771470

Frequently Asked Questions

What is the IUPAC name of (E)-3-[2-(difluoromethoxy)phenyl]-N-(1,1-dioxothiolan-3-yl)-N-methylprop-2-enamide?
The IUPAC name of (E)-3-[2-(difluoromethoxy)phenyl]-N-(1,1-dioxothiolan-3-yl)-N-methylprop-2-enamide (CID 51327302) is (E)-3-[2-(difluoromethoxy)phenyl]-N-(1,1-dioxothiolan-3-yl)-N-methylprop-2-enamide.
What is the SMILES notation for (E)-3-[2-(difluoromethoxy)phenyl]-N-(1,1-dioxothiolan-3-yl)-N-methylprop-2-enamide?
The canonical SMILES for (E)-3-[2-(difluoromethoxy)phenyl]-N-(1,1-dioxothiolan-3-yl)-N-methylprop-2-enamide is CN(C(=O)/C=C/c1ccccc1OC(F)F)C1CCS(=O)(=O)C1.
What is the InChIKey of (E)-3-[2-(difluoromethoxy)phenyl]-N-(1,1-dioxothiolan-3-yl)-N-methylprop-2-enamide?
The InChIKey is VZOHIQBCIUITRG-VOTSOKGWSA-N. The full InChI is InChI=1S/C15H17F2NO4S/c1-18(12-8-9-23(20,21)10-12)14(19)7-6-11-4-2-3-5-13(11)22-15(16)17/h2-7,12,15H,8-10H2,1H3/b7-6+.
What are the key properties of (E)-3-[2-(difluoromethoxy)phenyl]-N-(1,1-dioxothiolan-3-yl)-N-methylprop-2-enamide?
(E)-3-[2-(difluoromethoxy)phenyl]-N-(1,1-dioxothiolan-3-yl)-N-methylprop-2-enamide has a molecular weight of 345.37 g/mol, XLogP of 1.95, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[2-(difluoromethoxy)phenyl]-N-(1,1-dioxothiolan-3-yl)-N-methylprop-2-enamide is sourced from PubChem (CID 51327302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).