2-[[2,2-difluoro-2-[(E)-(2,2,2-trifluoro-1-phenylethylidene)amino]sulfonylacetyl]amino]ethyl 2,2-dimethylbutanoate

C18H21F5N2O5S — CID 129309167

IUPAC2-[[2,2-difluoro-2-[(E)-(2,2,2-trifluoro-1-phenylethylidene)amino]sulfonylacetyl]amino]ethyl 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)OCCNC(=O)C(F)(F)S(=O)(=O)/N=C(\c1ccccc1)C(F)(F)F
InChIInChI=1S/C18H21F5N2O5S/c1-4-16(2,3)15(27)30-11-10-24-14(26)18(22,23)31(28,29)25-13(17(19,20)21)12-8-6-5-7-9-12/h5-9H,4,10-11H2,1-3H3,(H,24,26)/b25-13+
InChIKeyIYHHAZPQWLHVKO-DHRITJCHSA-N
MW472.43 g/mol
LogP3.06
Rot. Bonds9

About 2-[[2,2-difluoro-2-[(E)-(2,2,2-trifluoro-1-phenylethylidene)amino]sulfonylacetyl]amino]ethyl 2,2-dimethylbutanoate

2-[[2,2-difluoro-2-[(E)-(2,2,2-trifluoro-1-phenylethylidene)amino]sulfonylacetyl]amino]ethyl 2,2-dimethylbutanoate (PubChem CID 129309167) has the molecular formula C18H21F5N2O5S and a molecular weight of 472.43 g/mol. Its IUPAC name is 2-[[2,2-difluoro-2-[(E)-(2,2,2-trifluoro-1-phenylethylidene)amino]sulfonylacetyl]amino]ethyl 2,2-dimethylbutanoate.

Molecular Properties

Compound Name2-[[2,2-difluoro-2-[(E)-(2,2,2-trifluoro-1-phenylethylidene)amino]sulfonylacetyl]amino]ethyl 2,2-dimethylbutanoate
PubChem CID129309167
Molecular FormulaC18H21F5N2O5S
Molecular Weight472.43 g/mol
Exact Mass472.11
IUPAC Name2-[[2,2-difluoro-2-[(E)-(2,2,2-trifluoro-1-phenylethylidene)amino]sulfonylacetyl]amino]ethyl 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)OCCNC(=O)C(F)(F)S(=O)(=O)/N=C(\c1ccccc1)C(F)(F)F
InChIInChI=1S/C18H21F5N2O5S/c1-4-16(2,3)15(27)30-11-10-24-14(26)18(22,23)31(28,29)25-13(17(19,20)21)12-8-6-5-7-9-12/h5-9H,4,10-11H2,1-3H3,(H,24,26)/b25-13+
InChIKeyIYHHAZPQWLHVKO-DHRITJCHSA-N
XLogP3.06
TPSA101.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.43
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

2-[[2-[(E)-[cyano(phenyl)methylidene]amino]sulfonyl-2,2-difluoroacetyl]amino]ethyl 2-methyl-2-propan-2-ylpentanoate
CID 144692176
2-[[2-[[Cyano-(4-methylphenyl)methylidene]amino]sulfonyl-2,2-difluoroacetyl]amino]ethyl 2,2-dimethylbutanoate
CID 154039007
2-[[2-[[Cyano(phenyl)methylidene]amino]sulfonyl-2,2-difluoroacetyl]amino]ethyl 2,2-dimethylbutanoate
CID 171927262
2-[[2,2-Difluoro-2-[(2,2,2-trifluoro-1-phenylethylidene)amino]sulfonylacetyl]amino]ethyl 2,2-dimethylbutanoate
CID 171927267
2-[[2-[(E)-[cyano(phenyl)methylidene]amino]sulfonyl-2,2-difluoroacetyl]amino]ethyl 2,2-dimethylbutanoate
CID 129309012
2-[[2-[(E)-[cyano-(4-methylphenyl)methylidene]amino]sulfonyl-2,2-difluoroacetyl]amino]ethyl 2,2-dimethylbutanoate
CID 129309166
2-[[2-[[Cyano(phenyl)methylidene]amino]sulfonyl-2,2-difluoroacetyl]amino]ethyl 2-methyl-2-propan-2-ylpentanoate
CID 171927101

Frequently Asked Questions

What is the IUPAC name of 2-[[2,2-difluoro-2-[(E)-(2,2,2-trifluoro-1-phenylethylidene)amino]sulfonylacetyl]amino]ethyl 2,2-dimethylbutanoate?
The IUPAC name of 2-[[2,2-difluoro-2-[(E)-(2,2,2-trifluoro-1-phenylethylidene)amino]sulfonylacetyl]amino]ethyl 2,2-dimethylbutanoate (CID 129309167) is 2-[[2,2-difluoro-2-[(E)-(2,2,2-trifluoro-1-phenylethylidene)amino]sulfonylacetyl]amino]ethyl 2,2-dimethylbutanoate.
What is the SMILES notation for 2-[[2,2-difluoro-2-[(E)-(2,2,2-trifluoro-1-phenylethylidene)amino]sulfonylacetyl]amino]ethyl 2,2-dimethylbutanoate?
The canonical SMILES for 2-[[2,2-difluoro-2-[(E)-(2,2,2-trifluoro-1-phenylethylidene)amino]sulfonylacetyl]amino]ethyl 2,2-dimethylbutanoate is CCC(C)(C)C(=O)OCCNC(=O)C(F)(F)S(=O)(=O)/N=C(\c1ccccc1)C(F)(F)F.
What is the InChIKey of 2-[[2,2-difluoro-2-[(E)-(2,2,2-trifluoro-1-phenylethylidene)amino]sulfonylacetyl]amino]ethyl 2,2-dimethylbutanoate?
The InChIKey is IYHHAZPQWLHVKO-DHRITJCHSA-N. The full InChI is InChI=1S/C18H21F5N2O5S/c1-4-16(2,3)15(27)30-11-10-24-14(26)18(22,23)31(28,29)25-13(17(19,20)21)12-8-6-5-7-9-12/h5-9H,4,10-11H2,1-3H3,(H,24,26)/b25-13+.
What are the key properties of 2-[[2,2-difluoro-2-[(E)-(2,2,2-trifluoro-1-phenylethylidene)amino]sulfonylacetyl]amino]ethyl 2,2-dimethylbutanoate?
2-[[2,2-difluoro-2-[(E)-(2,2,2-trifluoro-1-phenylethylidene)amino]sulfonylacetyl]amino]ethyl 2,2-dimethylbutanoate has a molecular weight of 472.43 g/mol, XLogP of 3.06, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2,2-difluoro-2-[(E)-(2,2,2-trifluoro-1-phenylethylidene)amino]sulfonylacetyl]amino]ethyl 2,2-dimethylbutanoate is sourced from PubChem (CID 129309167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).