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

C18H17F3N8O2S — CID 58663763

IUPACN-[2-[(4,5-diisocyano-1-methylimidazol-2-yl)diazenyl]-5-piperidin-1-ylphenyl]-1,1,1-trifluoromethanesulfonamide
SMILES[C-]#[N+]c1nc(/N=N/c2ccc(N3CCCCC3)cc2NS(=O)(=O)C(F)(F)F)n(C)c1[N+]#[C-]
InChIInChI=1S/C18H17F3N8O2S/c1-22-15-16(23-2)28(3)17(24-15)26-25-13-8-7-12(29-9-5-4-6-10-29)11-14(13)27-32(30,31)18(19,20)21/h7-8,11,27H,4-6,9-10H2,3H3/b26-25+
InChIKeyVVQULELRKAMVIJ-OCEACIFDSA-N
MW466.45 g/mol
LogP5.19
Rot. Bonds5

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

N-[2-[(4,5-diisocyano-1-methylimidazol-2-yl)diazenyl]-5-piperidin-1-ylphenyl]-1,1,1-trifluoromethanesulfonamide (PubChem CID 58663763) has the molecular formula C18H17F3N8O2S and a molecular weight of 466.45 g/mol. Its IUPAC name is N-[2-[(4,5-diisocyano-1-methylimidazol-2-yl)diazenyl]-5-piperidin-1-ylphenyl]-1,1,1-trifluoromethanesulfonamide.

Molecular Properties

Compound NameN-[2-[(4,5-diisocyano-1-methylimidazol-2-yl)diazenyl]-5-piperidin-1-ylphenyl]-1,1,1-trifluoromethanesulfonamide
PubChem CID58663763
Molecular FormulaC18H17F3N8O2S
Molecular Weight466.45 g/mol
Exact Mass466.11
IUPAC NameN-[2-[(4,5-diisocyano-1-methylimidazol-2-yl)diazenyl]-5-piperidin-1-ylphenyl]-1,1,1-trifluoromethanesulfonamide
SMILES[C-]#[N+]c1nc(/N=N/c2ccc(N3CCCCC3)cc2NS(=O)(=O)C(F)(F)F)n(C)c1[N+]#[C-]
InChIInChI=1S/C18H17F3N8O2S/c1-22-15-16(23-2)28(3)17(24-15)26-25-13-8-7-12(29-9-5-4-6-10-29)11-14(13)27-32(30,31)18(19,20)21/h7-8,11,27H,4-6,9-10H2,3H3/b26-25+
InChIKeyVVQULELRKAMVIJ-OCEACIFDSA-N
XLogP5.19
TPSA100.67 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.45
LogP ≤ 55.19
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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Related Compounds

N-[2-[(4,5-dicyano-1-methylimidazol-2-yl)diazenyl]-5-pyrrolidin-1-ylphenyl]-1,1,1-trifluoromethanesulfonamide
CID 12097924
N-[2-[(4,5-dicyano-1-methylimidazol-2-yl)diazenyl]-5-piperidin-1-ylphenyl]-1,1,1-trifluoromethanesulfonamide
CID 12097938
N-[2-[[4,6-bis(ethylamino)-1,3,5-triazin-2-yl]diazenyl]-5-(dibutylamino)phenyl]-1,1,1-trifluoromethanesulfonamide
CID 20581999
3-[[difluoromethoxy-(fluoromethyl)-oxo-lambda6-sulfanylidene]amino]-4-[(4,5-diisocyano-1-methylimidazol-2-yl)diazenyl]-N,N-diethylaniline
CID 20650717
[N-[2-[(1-butyl-4,5-diisocyanoimidazol-2-yl)diazenyl]-5-(diethylamino)phenyl]-S-(difluoromethyl)sulfonimidoyl] hypofluorite
CID 20650733
[N-[2-[(1-butyl-4-isocyano-5-methylimidazol-2-yl)diazenyl]-5-(diethylamino)phenyl]-S-(difluoromethyl)sulfonimidoyl] hypofluorite
CID 20650735
N-[5-(dibutylamino)-2-[(3-methyl-1,2,4-thiadiazol-5-yl)diazenyl]phenyl]-1,1,1-trifluoromethanesulfonamide
CID 20650762
N-[5-(diethylamino)-2-[(1-ethyl-4,5-diisocyanoimidazol-2-yl)diazenyl]phenyl]-1,1,1-trifluoromethanesulfonamide
CID 20650764
[N-[5-(diethylamino)-2-[(1-ethyl-4,5-diisocyanoimidazol-2-yl)diazenyl]phenyl]-S-(difluoromethyl)sulfonimidoyl] hypofluorite
CID 20650765
N-[5-(diethylamino)-2-[(4,5-diisocyano-1-methylimidazol-2-yl)diazenyl]phenyl]-1,1,1-trifluoromethanesulfonamide
CID 20650772
[N-[5-(diethylamino)-2-[(4,5-diisocyano-1-methylimidazol-2-yl)diazenyl]phenyl]-S-(difluoromethyl)sulfonimidoyl] hypofluorite
CID 20650773
[S-(difluoromethyl)-N-[5-(dimethylamino)-2-[(1-ethyl-4,5-diisocyanoimidazol-2-yl)diazenyl]phenyl]sulfonimidoyl] hypofluorite
CID 20650799

Frequently Asked Questions

What is the IUPAC name of N-[2-[(4,5-diisocyano-1-methylimidazol-2-yl)diazenyl]-5-piperidin-1-ylphenyl]-1,1,1-trifluoromethanesulfonamide?
The IUPAC name of N-[2-[(4,5-diisocyano-1-methylimidazol-2-yl)diazenyl]-5-piperidin-1-ylphenyl]-1,1,1-trifluoromethanesulfonamide (CID 58663763) is N-[2-[(4,5-diisocyano-1-methylimidazol-2-yl)diazenyl]-5-piperidin-1-ylphenyl]-1,1,1-trifluoromethanesulfonamide.
What is the SMILES notation for N-[2-[(4,5-diisocyano-1-methylimidazol-2-yl)diazenyl]-5-piperidin-1-ylphenyl]-1,1,1-trifluoromethanesulfonamide?
The canonical SMILES for N-[2-[(4,5-diisocyano-1-methylimidazol-2-yl)diazenyl]-5-piperidin-1-ylphenyl]-1,1,1-trifluoromethanesulfonamide is [C-]#[N+]c1nc(/N=N/c2ccc(N3CCCCC3)cc2NS(=O)(=O)C(F)(F)F)n(C)c1[N+]#[C-].
What is the InChIKey of N-[2-[(4,5-diisocyano-1-methylimidazol-2-yl)diazenyl]-5-piperidin-1-ylphenyl]-1,1,1-trifluoromethanesulfonamide?
The InChIKey is VVQULELRKAMVIJ-OCEACIFDSA-N. The full InChI is InChI=1S/C18H17F3N8O2S/c1-22-15-16(23-2)28(3)17(24-15)26-25-13-8-7-12(29-9-5-4-6-10-29)11-14(13)27-32(30,31)18(19,20)21/h7-8,11,27H,4-6,9-10H2,3H3/b26-25+.
What are the key properties of N-[2-[(4,5-diisocyano-1-methylimidazol-2-yl)diazenyl]-5-piperidin-1-ylphenyl]-1,1,1-trifluoromethanesulfonamide?
N-[2-[(4,5-diisocyano-1-methylimidazol-2-yl)diazenyl]-5-piperidin-1-ylphenyl]-1,1,1-trifluoromethanesulfonamide has a molecular weight of 466.45 g/mol, XLogP of 5.19, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(4,5-diisocyano-1-methylimidazol-2-yl)diazenyl]-5-piperidin-1-ylphenyl]-1,1,1-trifluoromethanesulfonamide is sourced from PubChem (CID 58663763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).