3-(4-aminoimidazo[2,1-f][1,2,4]triazin-7-yl)-4-chloro-N-(4-isocyano-1-bicyclo[2.1.1]hexanyl)benzenesulfonamide

C18H16ClN7O2S — CID 140831799

IUPAC3-(4-aminoimidazo[2,1-f][1,2,4]triazin-7-yl)-4-chloro-N-(4-isocyano-1-bicyclo[2.1.1]hexanyl)benzenesulfonamide
SMILES[C-]#[N+]C12CCC(NS(=O)(=O)c3ccc(Cl)c(-c4cnc5c(N)ncnn45)c3)(C1)C2
InChIInChI=1S/C18H16ClN7O2S/c1-21-17-4-5-18(8-17,9-17)25-29(27,28)11-2-3-13(19)12(6-11)14-7-22-16-15(20)23-10-24-26(14)16/h2-3,6-7,10,25H,4-5,8-9H2,(H2,20,23,24)
InChIKeyYDWNBNHMJRFLNA-UHFFFAOYSA-N
MW429.89 g/mol
LogP2.29
Rot. Bonds4

About 3-(4-aminoimidazo[2,1-f][1,2,4]triazin-7-yl)-4-chloro-N-(4-isocyano-1-bicyclo[2.1.1]hexanyl)benzenesulfonamide

3-(4-aminoimidazo[2,1-f][1,2,4]triazin-7-yl)-4-chloro-N-(4-isocyano-1-bicyclo[2.1.1]hexanyl)benzenesulfonamide (PubChem CID 140831799) has the molecular formula C18H16ClN7O2S and a molecular weight of 429.89 g/mol. Its IUPAC name is 3-(4-aminoimidazo[2,1-f][1,2,4]triazin-7-yl)-4-chloro-N-(4-isocyano-1-bicyclo[2.1.1]hexanyl)benzenesulfonamide.

Molecular Properties

Compound Name3-(4-aminoimidazo[2,1-f][1,2,4]triazin-7-yl)-4-chloro-N-(4-isocyano-1-bicyclo[2.1.1]hexanyl)benzenesulfonamide
PubChem CID140831799
Molecular FormulaC18H16ClN7O2S
Molecular Weight429.89 g/mol
Exact Mass429.08
IUPAC Name3-(4-aminoimidazo[2,1-f][1,2,4]triazin-7-yl)-4-chloro-N-(4-isocyano-1-bicyclo[2.1.1]hexanyl)benzenesulfonamide
SMILES[C-]#[N+]C12CCC(NS(=O)(=O)c3ccc(Cl)c(-c4cnc5c(N)ncnn45)c3)(C1)C2
InChIInChI=1S/C18H16ClN7O2S/c1-21-17-4-5-18(8-17,9-17)25-29(27,28)11-2-3-13(19)12(6-11)14-7-22-16-15(20)23-10-24-26(14)16/h2-3,6-7,10,25H,4-5,8-9H2,(H2,20,23,24)
InChIKeyYDWNBNHMJRFLNA-UHFFFAOYSA-N
XLogP2.29
TPSA119.63 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.89
LogP ≤ 52.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Analyze 3-(4-aminoimidazo[2,1-f][1,2,4]triazin-7-yl)-4-chloro-N-(4-isocyano-1-bicyclo[2.1.1]hexanyl)benzenesulfonamide with MolForge

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Related Compounds

3-(4-aminoimidazo[2,1-f][1,2,4]triazin-7-yl)-N-(4-isocyano-1-bicyclo[2.1.1]hexanyl)-4-methylbenzenesulfonamide
CID 140831773
3-(4-amino-6-bromopyrrolo[2,1-f][1,2,4]triazin-7-yl)-N-(4-isocyano-1-bicyclo[2.1.1]hexanyl)benzenesulfonamide
CID 164836768
3-(4-aminoimidazo[2,1-f][1,2,4]triazin-7-yl)-4-methyl-N-[1-(morpholin-4-ylmethyl)-2-oxabicyclo[2.2.2]octan-4-yl]benzenesulfonamide
CID 134166359
3-(4-amino-2-methylimidazo[2,1-f][1,2,4]triazin-7-yl)-N-(4-cyano-1-bicyclo[2.1.1]hexanyl)-4-methylbenzenesulfonamide
CID 154700435
3-(4-aminoimidazo[2,1-f][1,2,4]triazin-7-yl)-N-(5-cyano-2-hexacyclo[4.3.0.01,3.02,7.04,9.05,8]nonanyl)-4-methylbenzenesulfonamide
CID 138581141
4-[3-(4-aminoimidazo[2,1-f][1,2,4]triazin-7-yl)-4,5-dimethylphenyl]sulfonyl-2-methylbutan-2-ol
CID 159187592
3-(5-amino-6-pyrimidin-4-ylpyrazin-2-yl)-N-(4-hydroxy-1-bicyclo[2.1.1]hexanyl)-4-methylbenzenesulfonamide
CID 164607375
[4-[[3-[8-amino-6-(trifluoromethyl)imidazo[1,2-a]pyrazin-3-yl]-4-methylphenyl]sulfonylamino]-1-bicyclo[2.2.1]heptanyl] 2,2,2-trifluoroacetate
CID 174242958
3-(8-amino-6-methylimidazo[1,2-a]pyrazin-3-yl)-N-[3-(isocyanomethyl)-1-bicyclo[1.1.1]pentanyl]-4-(trideuteriomethyl)benzenesulfonamide;2,2,2-trifluoroacetic acid
CID 162307843
[4-[[3-[8-amino-6-(trifluoromethyl)imidazo[1,2-a]pyrazin-3-yl]-4-cyanophenyl]sulfonylamino]-1-bicyclo[2.1.1]hexanyl]methyl 2,2,2-trifluoroacetate
CID 138558159
3-[5-amino-6-(1,2,4-triazol-1-yl)pyrazin-2-yl]-N-(2-azabicyclo[2.1.1]hexan-4-yl)-4-methylbenzenesulfonamide
CID 164607355
2-[3-[[3-[5-amino-6-(1,2,4-triazol-1-yl)pyrazin-2-yl]-4-methylphenyl]sulfonylamino]-1-bicyclo[1.1.1]pentanyl]propan-2-yl 2,2,2-trifluoroacetate
CID 155210381

Frequently Asked Questions

What is the IUPAC name of 3-(4-aminoimidazo[2,1-f][1,2,4]triazin-7-yl)-4-chloro-N-(4-isocyano-1-bicyclo[2.1.1]hexanyl)benzenesulfonamide?
The IUPAC name of 3-(4-aminoimidazo[2,1-f][1,2,4]triazin-7-yl)-4-chloro-N-(4-isocyano-1-bicyclo[2.1.1]hexanyl)benzenesulfonamide (CID 140831799) is 3-(4-aminoimidazo[2,1-f][1,2,4]triazin-7-yl)-4-chloro-N-(4-isocyano-1-bicyclo[2.1.1]hexanyl)benzenesulfonamide.
What is the SMILES notation for 3-(4-aminoimidazo[2,1-f][1,2,4]triazin-7-yl)-4-chloro-N-(4-isocyano-1-bicyclo[2.1.1]hexanyl)benzenesulfonamide?
The canonical SMILES for 3-(4-aminoimidazo[2,1-f][1,2,4]triazin-7-yl)-4-chloro-N-(4-isocyano-1-bicyclo[2.1.1]hexanyl)benzenesulfonamide is [C-]#[N+]C12CCC(NS(=O)(=O)c3ccc(Cl)c(-c4cnc5c(N)ncnn45)c3)(C1)C2.
What is the InChIKey of 3-(4-aminoimidazo[2,1-f][1,2,4]triazin-7-yl)-4-chloro-N-(4-isocyano-1-bicyclo[2.1.1]hexanyl)benzenesulfonamide?
The InChIKey is YDWNBNHMJRFLNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16ClN7O2S/c1-21-17-4-5-18(8-17,9-17)25-29(27,28)11-2-3-13(19)12(6-11)14-7-22-16-15(20)23-10-24-26(14)16/h2-3,6-7,10,25H,4-5,8-9H2,(H2,20,23,24).
What are the key properties of 3-(4-aminoimidazo[2,1-f][1,2,4]triazin-7-yl)-4-chloro-N-(4-isocyano-1-bicyclo[2.1.1]hexanyl)benzenesulfonamide?
3-(4-aminoimidazo[2,1-f][1,2,4]triazin-7-yl)-4-chloro-N-(4-isocyano-1-bicyclo[2.1.1]hexanyl)benzenesulfonamide has a molecular weight of 429.89 g/mol, XLogP of 2.29, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-aminoimidazo[2,1-f][1,2,4]triazin-7-yl)-4-chloro-N-(4-isocyano-1-bicyclo[2.1.1]hexanyl)benzenesulfonamide is sourced from PubChem (CID 140831799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).