2-[[2-[(E)-[cyano(phenyl)methylidene]amino]sulfonyl-2,2-difluoroacetyl]amino]ethyl 2,2-dimethylbutanoate

C18H21F2N3O5S — CID 129309012

IUPAC2-[[2-[(E)-[cyano(phenyl)methylidene]amino]sulfonyl-2,2-difluoroacetyl]amino]ethyl 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)OCCNC(=O)C(F)(F)S(=O)(=O)/N=C(/C#N)c1ccccc1
InChIInChI=1S/C18H21F2N3O5S/c1-4-17(2,3)16(25)28-11-10-22-15(24)18(19,20)29(26,27)23-14(12-21)13-8-6-5-7-9-13/h5-9H,4,10-11H2,1-3H3,(H,22,24)/b23-14-
InChIKeyNHIOVFPUEDBFDJ-UCQKPKSFSA-N
MW429.45 g/mol
LogP2.02
Rot. Bonds9

About 2-[[2-[(E)-[cyano(phenyl)methylidene]amino]sulfonyl-2,2-difluoroacetyl]amino]ethyl 2,2-dimethylbutanoate

2-[[2-[(E)-[cyano(phenyl)methylidene]amino]sulfonyl-2,2-difluoroacetyl]amino]ethyl 2,2-dimethylbutanoate (PubChem CID 129309012) has the molecular formula C18H21F2N3O5S and a molecular weight of 429.45 g/mol. Its IUPAC name is 2-[[2-[(E)-[cyano(phenyl)methylidene]amino]sulfonyl-2,2-difluoroacetyl]amino]ethyl 2,2-dimethylbutanoate.

Molecular Properties

Compound Name2-[[2-[(E)-[cyano(phenyl)methylidene]amino]sulfonyl-2,2-difluoroacetyl]amino]ethyl 2,2-dimethylbutanoate
PubChem CID129309012
Molecular FormulaC18H21F2N3O5S
Molecular Weight429.45 g/mol
Exact Mass429.12
IUPAC Name2-[[2-[(E)-[cyano(phenyl)methylidene]amino]sulfonyl-2,2-difluoroacetyl]amino]ethyl 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)OCCNC(=O)C(F)(F)S(=O)(=O)/N=C(/C#N)c1ccccc1
InChIInChI=1S/C18H21F2N3O5S/c1-4-17(2,3)16(25)28-11-10-22-15(24)18(19,20)29(26,27)23-14(12-21)13-8-6-5-7-9-13/h5-9H,4,10-11H2,1-3H3,(H,22,24)/b23-14-
InChIKeyNHIOVFPUEDBFDJ-UCQKPKSFSA-N
XLogP2.02
TPSA125.69 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.45
LogP ≤ 52.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-[(E)-[cyano(phenyl)methylidene]amino]sulfonyl-2,2-difluoroacetyl]amino]ethyl 2,2-dimethylbutanoate?
The IUPAC name of 2-[[2-[(E)-[cyano(phenyl)methylidene]amino]sulfonyl-2,2-difluoroacetyl]amino]ethyl 2,2-dimethylbutanoate (CID 129309012) is 2-[[2-[(E)-[cyano(phenyl)methylidene]amino]sulfonyl-2,2-difluoroacetyl]amino]ethyl 2,2-dimethylbutanoate.
What is the SMILES notation for 2-[[2-[(E)-[cyano(phenyl)methylidene]amino]sulfonyl-2,2-difluoroacetyl]amino]ethyl 2,2-dimethylbutanoate?
The canonical SMILES for 2-[[2-[(E)-[cyano(phenyl)methylidene]amino]sulfonyl-2,2-difluoroacetyl]amino]ethyl 2,2-dimethylbutanoate is CCC(C)(C)C(=O)OCCNC(=O)C(F)(F)S(=O)(=O)/N=C(/C#N)c1ccccc1.
What is the InChIKey of 2-[[2-[(E)-[cyano(phenyl)methylidene]amino]sulfonyl-2,2-difluoroacetyl]amino]ethyl 2,2-dimethylbutanoate?
The InChIKey is NHIOVFPUEDBFDJ-UCQKPKSFSA-N. The full InChI is InChI=1S/C18H21F2N3O5S/c1-4-17(2,3)16(25)28-11-10-22-15(24)18(19,20)29(26,27)23-14(12-21)13-8-6-5-7-9-13/h5-9H,4,10-11H2,1-3H3,(H,22,24)/b23-14-.
What are the key properties of 2-[[2-[(E)-[cyano(phenyl)methylidene]amino]sulfonyl-2,2-difluoroacetyl]amino]ethyl 2,2-dimethylbutanoate?
2-[[2-[(E)-[cyano(phenyl)methylidene]amino]sulfonyl-2,2-difluoroacetyl]amino]ethyl 2,2-dimethylbutanoate has a molecular weight of 429.45 g/mol, XLogP of 2.02, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[(E)-[cyano(phenyl)methylidene]amino]sulfonyl-2,2-difluoroacetyl]amino]ethyl 2,2-dimethylbutanoate is sourced from PubChem (CID 129309012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).