3-(4-amino-6-bromopyrrolo[2,1-f][1,2,4]triazin-7-yl)-N-(4-isocyano-1-bicyclo[2.1.1]hexanyl)benzenesulfonamide

C19H17BrN6O2S — CID 164836768

IUPAC3-(4-amino-6-bromopyrrolo[2,1-f][1,2,4]triazin-7-yl)-N-(4-isocyano-1-bicyclo[2.1.1]hexanyl)benzenesulfonamide
SMILES[C-]#[N+]C12CCC(NS(=O)(=O)c3cccc(-c4c(Br)cc5c(N)ncnn45)c3)(C1)C2
InChIInChI=1S/C19H17BrN6O2S/c1-22-18-5-6-19(9-18,10-18)25-29(27,28)13-4-2-3-12(7-13)16-14(20)8-15-17(21)23-11-24-26(15)16/h2-4,7-8,11,25H,5-6,9-10H2,(H2,21,23,24)
InChIKeyHMGJXODSQOAWOY-UHFFFAOYSA-N
MW473.36 g/mol
LogP3.00
Rot. Bonds4

About 3-(4-amino-6-bromopyrrolo[2,1-f][1,2,4]triazin-7-yl)-N-(4-isocyano-1-bicyclo[2.1.1]hexanyl)benzenesulfonamide

3-(4-amino-6-bromopyrrolo[2,1-f][1,2,4]triazin-7-yl)-N-(4-isocyano-1-bicyclo[2.1.1]hexanyl)benzenesulfonamide (PubChem CID 164836768) has the molecular formula C19H17BrN6O2S and a molecular weight of 473.36 g/mol. Its IUPAC name is 3-(4-amino-6-bromopyrrolo[2,1-f][1,2,4]triazin-7-yl)-N-(4-isocyano-1-bicyclo[2.1.1]hexanyl)benzenesulfonamide.

Molecular Properties

Compound Name3-(4-amino-6-bromopyrrolo[2,1-f][1,2,4]triazin-7-yl)-N-(4-isocyano-1-bicyclo[2.1.1]hexanyl)benzenesulfonamide
PubChem CID164836768
Molecular FormulaC19H17BrN6O2S
Molecular Weight473.36 g/mol
Exact Mass472.03
IUPAC Name3-(4-amino-6-bromopyrrolo[2,1-f][1,2,4]triazin-7-yl)-N-(4-isocyano-1-bicyclo[2.1.1]hexanyl)benzenesulfonamide
SMILES[C-]#[N+]C12CCC(NS(=O)(=O)c3cccc(-c4c(Br)cc5c(N)ncnn45)c3)(C1)C2
InChIInChI=1S/C19H17BrN6O2S/c1-22-18-5-6-19(9-18,10-18)25-29(27,28)13-4-2-3-12(7-13)16-14(20)8-15-17(21)23-11-24-26(15)16/h2-4,7-8,11,25H,5-6,9-10H2,(H2,21,23,24)
InChIKeyHMGJXODSQOAWOY-UHFFFAOYSA-N
XLogP3.00
TPSA106.74 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.36
LogP ≤ 53.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 3-(4-amino-6-bromopyrrolo[2,1-f][1,2,4]triazin-7-yl)-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-aminoimidazo[2,1-f][1,2,4]triazin-7-yl)-4-chloro-N-(4-isocyano-1-bicyclo[2.1.1]hexanyl)benzenesulfonamide
CID 140831799
7-bromo-6-isocyanopyrrolo[2,1-f][1,2,4]triazin-4-amine
CID 58529898
3-bromo-N-(1-methylcyclopropyl)benzenesulfonamide
CID 115634617
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-(5-amino-6-pyrimidin-4-ylpyrazin-2-yl)-N-(4-hydroxy-1-bicyclo[2.1.1]hexanyl)-4-methylbenzenesulfonamide
CID 164607375
1-[3-(4-amino-5-bromopyrrolo[2,1-f][1,2,4]triazin-7-yl)phenyl]-3,3,4-trimethylpiperazin-2-one
CID 145068535
N-[1-(aminomethyl)cyclopentyl]-3-bromobenzenesulfonamide;hydrochloride
CID 119980920
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
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
7-bromo-3-(hydrazinecarbonyl)-N-(1-isocyanocyclopropyl)-1-(2-trimethylsilylethoxymethyl)indazole-5-sulfonamide
CID 169044959
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

Frequently Asked Questions

What is the IUPAC name of 3-(4-amino-6-bromopyrrolo[2,1-f][1,2,4]triazin-7-yl)-N-(4-isocyano-1-bicyclo[2.1.1]hexanyl)benzenesulfonamide?
The IUPAC name of 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) is 3-(4-amino-6-bromopyrrolo[2,1-f][1,2,4]triazin-7-yl)-N-(4-isocyano-1-bicyclo[2.1.1]hexanyl)benzenesulfonamide.
What is the SMILES notation for 3-(4-amino-6-bromopyrrolo[2,1-f][1,2,4]triazin-7-yl)-N-(4-isocyano-1-bicyclo[2.1.1]hexanyl)benzenesulfonamide?
The canonical SMILES for 3-(4-amino-6-bromopyrrolo[2,1-f][1,2,4]triazin-7-yl)-N-(4-isocyano-1-bicyclo[2.1.1]hexanyl)benzenesulfonamide is [C-]#[N+]C12CCC(NS(=O)(=O)c3cccc(-c4c(Br)cc5c(N)ncnn45)c3)(C1)C2.
What is the InChIKey of 3-(4-amino-6-bromopyrrolo[2,1-f][1,2,4]triazin-7-yl)-N-(4-isocyano-1-bicyclo[2.1.1]hexanyl)benzenesulfonamide?
The InChIKey is HMGJXODSQOAWOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17BrN6O2S/c1-22-18-5-6-19(9-18,10-18)25-29(27,28)13-4-2-3-12(7-13)16-14(20)8-15-17(21)23-11-24-26(15)16/h2-4,7-8,11,25H,5-6,9-10H2,(H2,21,23,24).
What are the key properties of 3-(4-amino-6-bromopyrrolo[2,1-f][1,2,4]triazin-7-yl)-N-(4-isocyano-1-bicyclo[2.1.1]hexanyl)benzenesulfonamide?
3-(4-amino-6-bromopyrrolo[2,1-f][1,2,4]triazin-7-yl)-N-(4-isocyano-1-bicyclo[2.1.1]hexanyl)benzenesulfonamide has a molecular weight of 473.36 g/mol, XLogP of 3.00, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-amino-6-bromopyrrolo[2,1-f][1,2,4]triazin-7-yl)-N-(4-isocyano-1-bicyclo[2.1.1]hexanyl)benzenesulfonamide is sourced from PubChem (CID 164836768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).