[N-[2-[(1-butyl-4-isocyano-5-methylimidazol-2-yl)diazenyl]-5-(diethylamino)phenyl]-S-(difluoromethyl)sulfonimidoyl] hypofluorite

C20H26F3N7O2S — CID 20650735

IUPAC[N-[2-[(1-butyl-4-isocyano-5-methylimidazol-2-yl)diazenyl]-5-(diethylamino)phenyl]-S-(difluoromethyl)sulfonimidoyl] hypofluorite
SMILES[C-]#[N+]c1nc(/N=N/c2ccc(N(CC)CC)cc2N=S(=O)(OF)C(F)F)n(CCCC)c1C
InChIInChI=1S/C20H26F3N7O2S/c1-6-9-12-30-14(4)18(24-5)25-20(30)27-26-16-11-10-15(29(7-2)8-3)13-17(16)28-33(31,32-23)19(21)22/h10-11,13,19H,6-9,12H2,1-4H3/b27-26+
InChIKeyNZXVRARRLLHKBJ-CYYJNZCTSA-N
MW485.54 g/mol
LogP6.94
Rot. Bonds11

About [N-[2-[(1-butyl-4-isocyano-5-methylimidazol-2-yl)diazenyl]-5-(diethylamino)phenyl]-S-(difluoromethyl)sulfonimidoyl] hypofluorite

[N-[2-[(1-butyl-4-isocyano-5-methylimidazol-2-yl)diazenyl]-5-(diethylamino)phenyl]-S-(difluoromethyl)sulfonimidoyl] hypofluorite (PubChem CID 20650735) has the molecular formula C20H26F3N7O2S and a molecular weight of 485.54 g/mol. Its IUPAC name is [N-[2-[(1-butyl-4-isocyano-5-methylimidazol-2-yl)diazenyl]-5-(diethylamino)phenyl]-S-(difluoromethyl)sulfonimidoyl] hypofluorite.

Molecular Properties

Compound Name[N-[2-[(1-butyl-4-isocyano-5-methylimidazol-2-yl)diazenyl]-5-(diethylamino)phenyl]-S-(difluoromethyl)sulfonimidoyl] hypofluorite
PubChem CID20650735
Molecular FormulaC20H26F3N7O2S
Molecular Weight485.54 g/mol
Exact Mass485.18
IUPAC Name[N-[2-[(1-butyl-4-isocyano-5-methylimidazol-2-yl)diazenyl]-5-(diethylamino)phenyl]-S-(difluoromethyl)sulfonimidoyl] hypofluorite
SMILES[C-]#[N+]c1nc(/N=N/c2ccc(N(CC)CC)cc2N=S(=O)(OF)C(F)F)n(CCCC)c1C
InChIInChI=1S/C20H26F3N7O2S/c1-6-9-12-30-14(4)18(24-5)25-20(30)27-26-16-11-10-15(29(7-2)8-3)13-17(16)28-33(31,32-23)19(21)22/h10-11,13,19H,6-9,12H2,1-4H3/b27-26+
InChIKeyNZXVRARRLLHKBJ-CYYJNZCTSA-N
XLogP6.94
TPSA88.80 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.54
LogP ≤ 56.94
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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Frequently Asked Questions

What is the IUPAC name of [N-[2-[(1-butyl-4-isocyano-5-methylimidazol-2-yl)diazenyl]-5-(diethylamino)phenyl]-S-(difluoromethyl)sulfonimidoyl] hypofluorite?
The IUPAC name of [N-[2-[(1-butyl-4-isocyano-5-methylimidazol-2-yl)diazenyl]-5-(diethylamino)phenyl]-S-(difluoromethyl)sulfonimidoyl] hypofluorite (CID 20650735) is [N-[2-[(1-butyl-4-isocyano-5-methylimidazol-2-yl)diazenyl]-5-(diethylamino)phenyl]-S-(difluoromethyl)sulfonimidoyl] hypofluorite.
What is the SMILES notation for [N-[2-[(1-butyl-4-isocyano-5-methylimidazol-2-yl)diazenyl]-5-(diethylamino)phenyl]-S-(difluoromethyl)sulfonimidoyl] hypofluorite?
The canonical SMILES for [N-[2-[(1-butyl-4-isocyano-5-methylimidazol-2-yl)diazenyl]-5-(diethylamino)phenyl]-S-(difluoromethyl)sulfonimidoyl] hypofluorite is [C-]#[N+]c1nc(/N=N/c2ccc(N(CC)CC)cc2N=S(=O)(OF)C(F)F)n(CCCC)c1C.
What is the InChIKey of [N-[2-[(1-butyl-4-isocyano-5-methylimidazol-2-yl)diazenyl]-5-(diethylamino)phenyl]-S-(difluoromethyl)sulfonimidoyl] hypofluorite?
The InChIKey is NZXVRARRLLHKBJ-CYYJNZCTSA-N. The full InChI is InChI=1S/C20H26F3N7O2S/c1-6-9-12-30-14(4)18(24-5)25-20(30)27-26-16-11-10-15(29(7-2)8-3)13-17(16)28-33(31,32-23)19(21)22/h10-11,13,19H,6-9,12H2,1-4H3/b27-26+.
What are the key properties of [N-[2-[(1-butyl-4-isocyano-5-methylimidazol-2-yl)diazenyl]-5-(diethylamino)phenyl]-S-(difluoromethyl)sulfonimidoyl] hypofluorite?
[N-[2-[(1-butyl-4-isocyano-5-methylimidazol-2-yl)diazenyl]-5-(diethylamino)phenyl]-S-(difluoromethyl)sulfonimidoyl] hypofluorite has a molecular weight of 485.54 g/mol, XLogP of 6.94, 11 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [N-[2-[(1-butyl-4-isocyano-5-methylimidazol-2-yl)diazenyl]-5-(diethylamino)phenyl]-S-(difluoromethyl)sulfonimidoyl] hypofluorite is sourced from PubChem (CID 20650735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).