2-(2-methylprop-2-enoylamino)ethyl 2,2-difluoro-2-(1-oxo-1-phenylpropan-2-yl)oxysulfonylacetate

C17H19F2NO7S — CID 134252183

IUPAC2-(2-methylprop-2-enoylamino)ethyl 2,2-difluoro-2-(1-oxo-1-phenylpropan-2-yl)oxysulfonylacetate
SMILESC=C(C)C(=O)NCCOC(=O)C(F)(F)S(=O)(=O)OC(C)C(=O)c1ccccc1
InChIInChI=1S/C17H19F2NO7S/c1-11(2)15(22)20-9-10-26-16(23)17(18,19)28(24,25)27-12(3)14(21)13-7-5-4-6-8-13/h4-8,12H,1,9-10H2,2-3H3,(H,20,22)
InChIKeyIUGMHGLZUSFUSM-UHFFFAOYSA-N
MW419.40 g/mol
LogP1.43
Rot. Bonds10

About 2-(2-methylprop-2-enoylamino)ethyl 2,2-difluoro-2-(1-oxo-1-phenylpropan-2-yl)oxysulfonylacetate

2-(2-methylprop-2-enoylamino)ethyl 2,2-difluoro-2-(1-oxo-1-phenylpropan-2-yl)oxysulfonylacetate (PubChem CID 134252183) has the molecular formula C17H19F2NO7S and a molecular weight of 419.40 g/mol. Its IUPAC name is 2-(2-methylprop-2-enoylamino)ethyl 2,2-difluoro-2-(1-oxo-1-phenylpropan-2-yl)oxysulfonylacetate.

Molecular Properties

Compound Name2-(2-methylprop-2-enoylamino)ethyl 2,2-difluoro-2-(1-oxo-1-phenylpropan-2-yl)oxysulfonylacetate
PubChem CID134252183
Molecular FormulaC17H19F2NO7S
Molecular Weight419.40 g/mol
Exact Mass419.09
IUPAC Name2-(2-methylprop-2-enoylamino)ethyl 2,2-difluoro-2-(1-oxo-1-phenylpropan-2-yl)oxysulfonylacetate
SMILESC=C(C)C(=O)NCCOC(=O)C(F)(F)S(=O)(=O)OC(C)C(=O)c1ccccc1
InChIInChI=1S/C17H19F2NO7S/c1-11(2)15(22)20-9-10-26-16(23)17(18,19)28(24,25)27-12(3)14(21)13-7-5-4-6-8-13/h4-8,12H,1,9-10H2,2-3H3,(H,20,22)
InChIKeyIUGMHGLZUSFUSM-UHFFFAOYSA-N
XLogP1.43
TPSA115.84 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.40
LogP ≤ 51.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

2-(2-methylprop-2-enoylamino)ethyl 2-hydroxypropanoate
CID 87093893
1-(2-methylprop-2-enoylamino)propan-2-yl benzoate
CID 152756749
2-(2-methylprop-2-enoylamino)ethyl benzenecarbodithioate
CID 142475836
N-[3-(benzenesulfonamido)propyl]-2-methylprop-2-enamide
CID 91692817
1-phenyl-2-propoxypropan-1-one
CID 43801137
2-[[2,2-difluoro-2-[(E)-(2,2,2-trifluoro-1-phenylethylidene)amino]sulfonylacetyl]amino]ethyl 2,2-dimethylbutanoate
CID 129309167
2-[[2,2-difluoro-2-[(2,2,2-trifluoro-1-phenylethylidene)amino]sulfonylacetyl]amino]ethyl 2,2-dimethylbutanoate
CID 171927267
trifluoromethyl 2-methyl-3-oxo-3-phenylpropanoate
CID 70173692
2-(2-bromoethoxy)-1-phenylpropan-1-one
CID 54435812
methyl 2-(trifluoromethylsulfonyloxy)propanoate
CID 13388929
2-[2-[(2-methylpropan-2-yl)oxy]ethoxy]-1-phenylpropan-1-one
CID 112588356
2-methyl-N-[2-(2-methylpropoxy)ethyl]prop-2-enamide
CID 22336753

Frequently Asked Questions

What is the IUPAC name of 2-(2-methylprop-2-enoylamino)ethyl 2,2-difluoro-2-(1-oxo-1-phenylpropan-2-yl)oxysulfonylacetate?
The IUPAC name of 2-(2-methylprop-2-enoylamino)ethyl 2,2-difluoro-2-(1-oxo-1-phenylpropan-2-yl)oxysulfonylacetate (CID 134252183) is 2-(2-methylprop-2-enoylamino)ethyl 2,2-difluoro-2-(1-oxo-1-phenylpropan-2-yl)oxysulfonylacetate.
What is the SMILES notation for 2-(2-methylprop-2-enoylamino)ethyl 2,2-difluoro-2-(1-oxo-1-phenylpropan-2-yl)oxysulfonylacetate?
The canonical SMILES for 2-(2-methylprop-2-enoylamino)ethyl 2,2-difluoro-2-(1-oxo-1-phenylpropan-2-yl)oxysulfonylacetate is C=C(C)C(=O)NCCOC(=O)C(F)(F)S(=O)(=O)OC(C)C(=O)c1ccccc1.
What is the InChIKey of 2-(2-methylprop-2-enoylamino)ethyl 2,2-difluoro-2-(1-oxo-1-phenylpropan-2-yl)oxysulfonylacetate?
The InChIKey is IUGMHGLZUSFUSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19F2NO7S/c1-11(2)15(22)20-9-10-26-16(23)17(18,19)28(24,25)27-12(3)14(21)13-7-5-4-6-8-13/h4-8,12H,1,9-10H2,2-3H3,(H,20,22).
What are the key properties of 2-(2-methylprop-2-enoylamino)ethyl 2,2-difluoro-2-(1-oxo-1-phenylpropan-2-yl)oxysulfonylacetate?
2-(2-methylprop-2-enoylamino)ethyl 2,2-difluoro-2-(1-oxo-1-phenylpropan-2-yl)oxysulfonylacetate has a molecular weight of 419.40 g/mol, XLogP of 1.43, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methylprop-2-enoylamino)ethyl 2,2-difluoro-2-(1-oxo-1-phenylpropan-2-yl)oxysulfonylacetate is sourced from PubChem (CID 134252183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).