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

C18H19F3N8O2S — CID 20650764

IUPACN-[5-(diethylamino)-2-[(1-ethyl-4,5-diisocyanoimidazol-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(CC)c1[N+]#[C-]
InChIInChI=1S/C18H19F3N8O2S/c1-6-28(7-2)12-9-10-13(14(11-12)27-32(30,31)18(19,20)21)25-26-17-24-15(22-4)16(23-5)29(17)8-3/h9-11,27H,6-8H2,1-3H3/b26-25+
InChIKeyDGDPSAAEMIRFDC-OCEACIFDSA-N
MW468.47 g/mol
LogP5.53
Rot. Bonds8

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

N-[5-(diethylamino)-2-[(1-ethyl-4,5-diisocyanoimidazol-2-yl)diazenyl]phenyl]-1,1,1-trifluoromethanesulfonamide (PubChem CID 20650764) has the molecular formula C18H19F3N8O2S and a molecular weight of 468.47 g/mol. Its IUPAC name is N-[5-(diethylamino)-2-[(1-ethyl-4,5-diisocyanoimidazol-2-yl)diazenyl]phenyl]-1,1,1-trifluoromethanesulfonamide.

Molecular Properties

Compound NameN-[5-(diethylamino)-2-[(1-ethyl-4,5-diisocyanoimidazol-2-yl)diazenyl]phenyl]-1,1,1-trifluoromethanesulfonamide
PubChem CID20650764
Molecular FormulaC18H19F3N8O2S
Molecular Weight468.47 g/mol
Exact Mass468.13
IUPAC NameN-[5-(diethylamino)-2-[(1-ethyl-4,5-diisocyanoimidazol-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(CC)c1[N+]#[C-]
InChIInChI=1S/C18H19F3N8O2S/c1-6-28(7-2)12-9-10-13(14(11-12)27-32(30,31)18(19,20)21)25-26-17-24-15(22-4)16(23-5)29(17)8-3/h9-11,27H,6-8H2,1-3H3/b26-25+
InChIKeyDGDPSAAEMIRFDC-OCEACIFDSA-N
XLogP5.53
TPSA100.67 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.47
LogP ≤ 55.53
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-[(1-ethyl-4,5-diisocyanoimidazol-2-yl)diazenyl]phenyl]-1,1,1-trifluoromethanesulfonamide?
The IUPAC name of N-[5-(diethylamino)-2-[(1-ethyl-4,5-diisocyanoimidazol-2-yl)diazenyl]phenyl]-1,1,1-trifluoromethanesulfonamide (CID 20650764) is N-[5-(diethylamino)-2-[(1-ethyl-4,5-diisocyanoimidazol-2-yl)diazenyl]phenyl]-1,1,1-trifluoromethanesulfonamide.
What is the SMILES notation for N-[5-(diethylamino)-2-[(1-ethyl-4,5-diisocyanoimidazol-2-yl)diazenyl]phenyl]-1,1,1-trifluoromethanesulfonamide?
The canonical SMILES for N-[5-(diethylamino)-2-[(1-ethyl-4,5-diisocyanoimidazol-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(CC)c1[N+]#[C-].
What is the InChIKey of N-[5-(diethylamino)-2-[(1-ethyl-4,5-diisocyanoimidazol-2-yl)diazenyl]phenyl]-1,1,1-trifluoromethanesulfonamide?
The InChIKey is DGDPSAAEMIRFDC-OCEACIFDSA-N. The full InChI is InChI=1S/C18H19F3N8O2S/c1-6-28(7-2)12-9-10-13(14(11-12)27-32(30,31)18(19,20)21)25-26-17-24-15(22-4)16(23-5)29(17)8-3/h9-11,27H,6-8H2,1-3H3/b26-25+.
What are the key properties of N-[5-(diethylamino)-2-[(1-ethyl-4,5-diisocyanoimidazol-2-yl)diazenyl]phenyl]-1,1,1-trifluoromethanesulfonamide?
N-[5-(diethylamino)-2-[(1-ethyl-4,5-diisocyanoimidazol-2-yl)diazenyl]phenyl]-1,1,1-trifluoromethanesulfonamide has a molecular weight of 468.47 g/mol, XLogP of 5.53, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(diethylamino)-2-[(1-ethyl-4,5-diisocyanoimidazol-2-yl)diazenyl]phenyl]-1,1,1-trifluoromethanesulfonamide is sourced from PubChem (CID 20650764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).