[N-[5-(diethylamino)-2-[(1-ethyl-4,5-diisocyanoimidazol-2-yl)diazenyl]phenyl]-S-(difluoromethyl)sulfonimidoyl] hypofluorite

C18H19F3N8O2S — CID 20650765

IUPAC[N-[5-(diethylamino)-2-[(1-ethyl-4,5-diisocyanoimidazol-2-yl)diazenyl]phenyl]-S-(difluoromethyl)sulfonimidoyl] hypofluorite
SMILES[C-]#[N+]c1nc(/N=N/c2ccc(N(CC)CC)cc2N=S(=O)(OF)C(F)F)n(CC)c1[N+]#[C-]
InChIInChI=1S/C18H19F3N8O2S/c1-6-28(7-2)12-9-10-13(14(11-12)27-32(30,31-21)17(19)20)25-26-18-24-15(22-4)16(23-5)29(18)8-3/h9-11,17H,6-8H2,1-3H3/b26-25+
InChIKeyVZVZGRSTEPIVSB-OCEACIFDSA-N
MW468.47 g/mol
LogP6.40
Rot. Bonds9

About [N-[5-(diethylamino)-2-[(1-ethyl-4,5-diisocyanoimidazol-2-yl)diazenyl]phenyl]-S-(difluoromethyl)sulfonimidoyl] hypofluorite

[N-[5-(diethylamino)-2-[(1-ethyl-4,5-diisocyanoimidazol-2-yl)diazenyl]phenyl]-S-(difluoromethyl)sulfonimidoyl] hypofluorite (PubChem CID 20650765) 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]-S-(difluoromethyl)sulfonimidoyl] hypofluorite.

Molecular Properties

Compound Name[N-[5-(diethylamino)-2-[(1-ethyl-4,5-diisocyanoimidazol-2-yl)diazenyl]phenyl]-S-(difluoromethyl)sulfonimidoyl] hypofluorite
PubChem CID20650765
Molecular FormulaC18H19F3N8O2S
Molecular Weight468.47 g/mol
Exact Mass468.13
IUPAC Name[N-[5-(diethylamino)-2-[(1-ethyl-4,5-diisocyanoimidazol-2-yl)diazenyl]phenyl]-S-(difluoromethyl)sulfonimidoyl] hypofluorite
SMILES[C-]#[N+]c1nc(/N=N/c2ccc(N(CC)CC)cc2N=S(=O)(OF)C(F)F)n(CC)c1[N+]#[C-]
InChIInChI=1S/C18H19F3N8O2S/c1-6-28(7-2)12-9-10-13(14(11-12)27-32(30,31-21)17(19)20)25-26-18-24-15(22-4)16(23-5)29(18)8-3/h9-11,17H,6-8H2,1-3H3/b26-25+
InChIKeyVZVZGRSTEPIVSB-OCEACIFDSA-N
XLogP6.40
TPSA93.16 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.47
LogP ≤ 56.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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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Related Compounds

N-[2-[(4,5-diisocyano-1-prop-2-enylimidazol-2-yl)diazenyl]-5-(dipropylamino)phenyl]acetamide
CID 59386405
3-[[difluoromethoxy-(fluoromethyl)-oxo-λ6-sulfanylidene]amino]-N,N-diethyl-4-[(2-methyl-5-propyl-1,2,4-triazol-3-yl)diazenyl]aniline
CID 20650705
N-[2-[(4,5-diisocyano-1-prop-2-enylimidazol-2-yl)diazenyl]-5-(dimethylamino)phenyl]acetamide
CID 59270629
2-[(1-butyl-4,5-dicyanoimidazol-2-yl)diazenyl]-5-(dimethylamino)benzoic acid;2-[(1-butyl-4,5-diisocyanoimidazol-2-yl)diazenyl]-5-(dimethylamino)benzoic acid;nickel
CID 58773894
4-[(5-chloro-2-pyridinyl)diazenyl]-3-[[difluoromethoxy-(fluoromethyl)-oxo-λ6-sulfanylidene]amino]-N,N-diethylaniline
CID 20650715
4-tert-butyl-5-[(E)-[1-[(4-ethenylphenyl)methyl]-4,5-diisocyanoimidazol-2-yl]diazenyl]-N,N-diethyl-1,3-thiazol-2-amine
CID 58059899
5-(diethylamino)-2-(pyridin-4-yldiazenyl)benzenesulfonic acid
CID 11739136
3-chloro-4-[[4-(diethylamino)phenyl]diazenyl]benzenesulfonyl fluoride
CID 101349793
[5-[[4-(diethylamino)-2-(methanesulfonamido)phenyl]diazenyl]-2,4-dinitrophenyl] thiocyanate
CID 155699076
N-[5-(diethylamino)-2-methylphenyl]-2,2-difluoroethanesulfonamide
CID 147931901
4-[(4,5-diisocyano-1H-imidazol-2-yl)diazenyl]-N-ethyl-N-(4H-imidazol-2-ylmethyl)-3-methylaniline
CID 135730699
5-(diethylamino)-2-[4-(diethylamino)-2-sulfophenyl]benzenesulfonic acid
CID 146305575

Frequently Asked Questions

What is the IUPAC name of [N-[5-(diethylamino)-2-[(1-ethyl-4,5-diisocyanoimidazol-2-yl)diazenyl]phenyl]-S-(difluoromethyl)sulfonimidoyl] hypofluorite?
The IUPAC name of [N-[5-(diethylamino)-2-[(1-ethyl-4,5-diisocyanoimidazol-2-yl)diazenyl]phenyl]-S-(difluoromethyl)sulfonimidoyl] hypofluorite (CID 20650765) is [N-[5-(diethylamino)-2-[(1-ethyl-4,5-diisocyanoimidazol-2-yl)diazenyl]phenyl]-S-(difluoromethyl)sulfonimidoyl] hypofluorite.
What is the SMILES notation for [N-[5-(diethylamino)-2-[(1-ethyl-4,5-diisocyanoimidazol-2-yl)diazenyl]phenyl]-S-(difluoromethyl)sulfonimidoyl] hypofluorite?
The canonical SMILES for [N-[5-(diethylamino)-2-[(1-ethyl-4,5-diisocyanoimidazol-2-yl)diazenyl]phenyl]-S-(difluoromethyl)sulfonimidoyl] hypofluorite is [C-]#[N+]c1nc(/N=N/c2ccc(N(CC)CC)cc2N=S(=O)(OF)C(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]-S-(difluoromethyl)sulfonimidoyl] hypofluorite?
The InChIKey is VZVZGRSTEPIVSB-OCEACIFDSA-N. The full InChI is InChI=1S/C18H19F3N8O2S/c1-6-28(7-2)12-9-10-13(14(11-12)27-32(30,31-21)17(19)20)25-26-18-24-15(22-4)16(23-5)29(18)8-3/h9-11,17H,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]-S-(difluoromethyl)sulfonimidoyl] hypofluorite?
[N-[5-(diethylamino)-2-[(1-ethyl-4,5-diisocyanoimidazol-2-yl)diazenyl]phenyl]-S-(difluoromethyl)sulfonimidoyl] hypofluorite has a molecular weight of 468.47 g/mol, XLogP of 6.40, 9 rotatable bonds, 0 hydrogen bond donors, and 8 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]-S-(difluoromethyl)sulfonimidoyl] hypofluorite is sourced from PubChem (CID 20650765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).