2-[[2-[(E)-[cyano-(4-methylphenyl)methylidene]amino]sulfonyl-2,2-difluoroacetyl]amino]ethyl 2,2-dimethylbutanoate

C19H23F2N3O5S — CID 129309166

IUPAC2-[[2-[(E)-[cyano-(4-methylphenyl)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)c1ccc(C)cc1
InChIInChI=1S/C19H23F2N3O5S/c1-5-18(3,4)17(26)29-11-10-23-16(25)19(20,21)30(27,28)24-15(12-22)14-8-6-13(2)7-9-14/h6-9H,5,10-11H2,1-4H3,(H,23,25)/b24-15-
InChIKeyJKTOEBZCQZOHAR-IWIPYMOSSA-N
MW443.47 g/mol
LogP2.33
Rot. Bonds9

About 2-[[2-[(E)-[cyano-(4-methylphenyl)methylidene]amino]sulfonyl-2,2-difluoroacetyl]amino]ethyl 2,2-dimethylbutanoate

2-[[2-[(E)-[cyano-(4-methylphenyl)methylidene]amino]sulfonyl-2,2-difluoroacetyl]amino]ethyl 2,2-dimethylbutanoate (PubChem CID 129309166) has the molecular formula C19H23F2N3O5S and a molecular weight of 443.47 g/mol. Its IUPAC name is 2-[[2-[(E)-[cyano-(4-methylphenyl)methylidene]amino]sulfonyl-2,2-difluoroacetyl]amino]ethyl 2,2-dimethylbutanoate.

Molecular Properties

Compound Name2-[[2-[(E)-[cyano-(4-methylphenyl)methylidene]amino]sulfonyl-2,2-difluoroacetyl]amino]ethyl 2,2-dimethylbutanoate
PubChem CID129309166
Molecular FormulaC19H23F2N3O5S
Molecular Weight443.47 g/mol
Exact Mass443.13
IUPAC Name2-[[2-[(E)-[cyano-(4-methylphenyl)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)c1ccc(C)cc1
InChIInChI=1S/C19H23F2N3O5S/c1-5-18(3,4)17(26)29-11-10-23-16(25)19(20,21)30(27,28)24-15(12-22)14-8-6-13(2)7-9-14/h6-9H,5,10-11H2,1-4H3,(H,23,25)/b24-15-
InChIKeyJKTOEBZCQZOHAR-IWIPYMOSSA-N
XLogP2.33
TPSA125.69 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.47
LogP ≤ 52.33
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-(4-methylphenyl)methylidene]amino]sulfonyl-2,2-difluoroacetyl]amino]ethyl 2,2-dimethylbutanoate?
The IUPAC name of 2-[[2-[(E)-[cyano-(4-methylphenyl)methylidene]amino]sulfonyl-2,2-difluoroacetyl]amino]ethyl 2,2-dimethylbutanoate (CID 129309166) is 2-[[2-[(E)-[cyano-(4-methylphenyl)methylidene]amino]sulfonyl-2,2-difluoroacetyl]amino]ethyl 2,2-dimethylbutanoate.
What is the SMILES notation for 2-[[2-[(E)-[cyano-(4-methylphenyl)methylidene]amino]sulfonyl-2,2-difluoroacetyl]amino]ethyl 2,2-dimethylbutanoate?
The canonical SMILES for 2-[[2-[(E)-[cyano-(4-methylphenyl)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)c1ccc(C)cc1.
What is the InChIKey of 2-[[2-[(E)-[cyano-(4-methylphenyl)methylidene]amino]sulfonyl-2,2-difluoroacetyl]amino]ethyl 2,2-dimethylbutanoate?
The InChIKey is JKTOEBZCQZOHAR-IWIPYMOSSA-N. The full InChI is InChI=1S/C19H23F2N3O5S/c1-5-18(3,4)17(26)29-11-10-23-16(25)19(20,21)30(27,28)24-15(12-22)14-8-6-13(2)7-9-14/h6-9H,5,10-11H2,1-4H3,(H,23,25)/b24-15-.
What are the key properties of 2-[[2-[(E)-[cyano-(4-methylphenyl)methylidene]amino]sulfonyl-2,2-difluoroacetyl]amino]ethyl 2,2-dimethylbutanoate?
2-[[2-[(E)-[cyano-(4-methylphenyl)methylidene]amino]sulfonyl-2,2-difluoroacetyl]amino]ethyl 2,2-dimethylbutanoate has a molecular weight of 443.47 g/mol, XLogP of 2.33, 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-(4-methylphenyl)methylidene]amino]sulfonyl-2,2-difluoroacetyl]amino]ethyl 2,2-dimethylbutanoate is sourced from PubChem (CID 129309166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).