N-[5-(diethylamino)-2-[(4,5-diisocyano-1-methylimidazol-2-yl)diazenyl]phenyl]-1,1,1-trifluoromethanesulfonamide

C17H17F3N8O2S — CID 20650772

IUPACN-[5-(diethylamino)-2-[(4,5-diisocyano-1-methylimidazol-2-yl)diazenyl]phenyl]-1,1,1-trifluoromethanesulfonamide
SMILES[C-]#[N+]c1nc(/N=N/c2ccc(N(CC)CC)cc2NS(=O)(=O)C(F)(F)F)n(C)c1[N+]#[C-]
InChIInChI=1S/C17H17F3N8O2S/c1-6-28(7-2)11-8-9-12(13(10-11)26-31(29,30)17(18,19)20)24-25-16-23-14(21-3)15(22-4)27(16)5/h8-10,26H,6-7H2,1-2,5H3/b25-24+
InChIKeyOFERLUDKRUQMJN-OCOZRVBESA-N
MW454.44 g/mol
LogP5.04
Rot. Bonds7

About N-[5-(diethylamino)-2-[(4,5-diisocyano-1-methylimidazol-2-yl)diazenyl]phenyl]-1,1,1-trifluoromethanesulfonamide

N-[5-(diethylamino)-2-[(4,5-diisocyano-1-methylimidazol-2-yl)diazenyl]phenyl]-1,1,1-trifluoromethanesulfonamide (PubChem CID 20650772) has the molecular formula C17H17F3N8O2S and a molecular weight of 454.44 g/mol. Its IUPAC name is N-[5-(diethylamino)-2-[(4,5-diisocyano-1-methylimidazol-2-yl)diazenyl]phenyl]-1,1,1-trifluoromethanesulfonamide.

Molecular Properties

Compound NameN-[5-(diethylamino)-2-[(4,5-diisocyano-1-methylimidazol-2-yl)diazenyl]phenyl]-1,1,1-trifluoromethanesulfonamide
PubChem CID20650772
Molecular FormulaC17H17F3N8O2S
Molecular Weight454.44 g/mol
Exact Mass454.11
IUPAC NameN-[5-(diethylamino)-2-[(4,5-diisocyano-1-methylimidazol-2-yl)diazenyl]phenyl]-1,1,1-trifluoromethanesulfonamide
SMILES[C-]#[N+]c1nc(/N=N/c2ccc(N(CC)CC)cc2NS(=O)(=O)C(F)(F)F)n(C)c1[N+]#[C-]
InChIInChI=1S/C17H17F3N8O2S/c1-6-28(7-2)11-8-9-12(13(10-11)26-31(29,30)17(18,19)20)24-25-16-23-14(21-3)15(22-4)27(16)5/h8-10,26H,6-7H2,1-2,5H3/b25-24+
InChIKeyOFERLUDKRUQMJN-OCOZRVBESA-N
XLogP5.04
TPSA100.67 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.44
LogP ≤ 55.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[5-(diethylamino)-2-[(4,5-diisocyano-1-methylimidazol-2-yl)diazenyl]phenyl]-1,1,1-trifluoromethanesulfonamide?
The IUPAC name of N-[5-(diethylamino)-2-[(4,5-diisocyano-1-methylimidazol-2-yl)diazenyl]phenyl]-1,1,1-trifluoromethanesulfonamide (CID 20650772) is N-[5-(diethylamino)-2-[(4,5-diisocyano-1-methylimidazol-2-yl)diazenyl]phenyl]-1,1,1-trifluoromethanesulfonamide.
What is the SMILES notation for N-[5-(diethylamino)-2-[(4,5-diisocyano-1-methylimidazol-2-yl)diazenyl]phenyl]-1,1,1-trifluoromethanesulfonamide?
The canonical SMILES for N-[5-(diethylamino)-2-[(4,5-diisocyano-1-methylimidazol-2-yl)diazenyl]phenyl]-1,1,1-trifluoromethanesulfonamide is [C-]#[N+]c1nc(/N=N/c2ccc(N(CC)CC)cc2NS(=O)(=O)C(F)(F)F)n(C)c1[N+]#[C-].
What is the InChIKey of N-[5-(diethylamino)-2-[(4,5-diisocyano-1-methylimidazol-2-yl)diazenyl]phenyl]-1,1,1-trifluoromethanesulfonamide?
The InChIKey is OFERLUDKRUQMJN-OCOZRVBESA-N. The full InChI is InChI=1S/C17H17F3N8O2S/c1-6-28(7-2)11-8-9-12(13(10-11)26-31(29,30)17(18,19)20)24-25-16-23-14(21-3)15(22-4)27(16)5/h8-10,26H,6-7H2,1-2,5H3/b25-24+.
What are the key properties of N-[5-(diethylamino)-2-[(4,5-diisocyano-1-methylimidazol-2-yl)diazenyl]phenyl]-1,1,1-trifluoromethanesulfonamide?
N-[5-(diethylamino)-2-[(4,5-diisocyano-1-methylimidazol-2-yl)diazenyl]phenyl]-1,1,1-trifluoromethanesulfonamide has a molecular weight of 454.44 g/mol, XLogP of 5.04, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(diethylamino)-2-[(4,5-diisocyano-1-methylimidazol-2-yl)diazenyl]phenyl]-1,1,1-trifluoromethanesulfonamide is sourced from PubChem (CID 20650772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).