N-(2-bromo-2,3-dihydro-1H-inden-1-yl)-1H-imidazole-5-sulfonamide

C12H12BrN3O2S — CID 114297922

IUPACN-(2-bromo-2,3-dihydro-1H-inden-1-yl)-1H-imidazole-5-sulfonamide
SMILESO=S(=O)(NC1c2ccccc2CC1Br)c1cnc[nH]1
InChIInChI=1S/C12H12BrN3O2S/c13-10-5-8-3-1-2-4-9(8)12(10)16-19(17,18)11-6-14-7-15-11/h1-4,6-7,10,12,16H,5H2,(H,14,15)
InChIKeyIMYMVIOVRKZJQB-UHFFFAOYSA-N
MW342.22 g/mol
LogP1.75
Rot. Bonds3

About N-(2-bromo-2,3-dihydro-1H-inden-1-yl)-1H-imidazole-5-sulfonamide

N-(2-bromo-2,3-dihydro-1H-inden-1-yl)-1H-imidazole-5-sulfonamide (PubChem CID 114297922) has the molecular formula C12H12BrN3O2S and a molecular weight of 342.22 g/mol. Its IUPAC name is N-(2-bromo-2,3-dihydro-1H-inden-1-yl)-1H-imidazole-5-sulfonamide.

Molecular Properties

Compound NameN-(2-bromo-2,3-dihydro-1H-inden-1-yl)-1H-imidazole-5-sulfonamide
PubChem CID114297922
Molecular FormulaC12H12BrN3O2S
Molecular Weight342.22 g/mol
Exact Mass340.98
IUPAC NameN-(2-bromo-2,3-dihydro-1H-inden-1-yl)-1H-imidazole-5-sulfonamide
SMILESO=S(=O)(NC1c2ccccc2CC1Br)c1cnc[nH]1
InChIInChI=1S/C12H12BrN3O2S/c13-10-5-8-3-1-2-4-9(8)12(10)16-19(17,18)11-6-14-7-15-11/h1-4,6-7,10,12,16H,5H2,(H,14,15)
InChIKeyIMYMVIOVRKZJQB-UHFFFAOYSA-N
XLogP1.75
TPSA74.85 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.22
LogP ≤ 51.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-(2-bromo-2,3-dihydro-1H-inden-1-yl)-2-chlorobenzenesulfonamide
CID 114297947
N-(2-bromo-2,3-dihydro-1H-inden-1-yl)-4-chlorobenzenesulfonamide
CID 114297807
N-(2,3-dimethylcyclopentyl)-1H-imidazole-5-sulfonamide
CID 64923633
N-(2-bromo-2,3-dihydro-1H-inden-1-yl)-1-(oxolan-2-yl)methanesulfonamide
CID 114297933
N-(3,5-dimethylcyclohexyl)-1H-imidazole-5-sulfonamide
CID 64724992
5-bromo-N-(2-chloro-2,3-dihydro-1H-inden-1-yl)pyridine-3-sulfonamide
CID 65032345
N-(2-hydroxy-2,3-dihydro-1H-inden-1-yl)-5-methyl-1H-pyrazole-4-sulfonamide
CID 61367599
N-(2-bromo-2,3-dihydro-1H-inden-1-yl)-3-methylsulfanylpropanamide
CID 114312848
N-(6-amino-1,2,3,4-tetrahydronaphthalen-1-yl)-1H-imidazole-5-sulfonamide
CID 116650187
N-(2-bromo-2,3-dihydro-1H-inden-1-yl)-2-methylsulfonylpropanamide
CID 114983105
N-(2-chloro-2,3-dihydro-1H-inden-1-yl)-4-fluorobenzenesulfonamide
CID 65032748
N-[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-2-methyl-1,3-thiazole-5-sulfonamide
CID 103847936

Frequently Asked Questions

What is the IUPAC name of N-(2-bromo-2,3-dihydro-1H-inden-1-yl)-1H-imidazole-5-sulfonamide?
The IUPAC name of N-(2-bromo-2,3-dihydro-1H-inden-1-yl)-1H-imidazole-5-sulfonamide (CID 114297922) is N-(2-bromo-2,3-dihydro-1H-inden-1-yl)-1H-imidazole-5-sulfonamide.
What is the SMILES notation for N-(2-bromo-2,3-dihydro-1H-inden-1-yl)-1H-imidazole-5-sulfonamide?
The canonical SMILES for N-(2-bromo-2,3-dihydro-1H-inden-1-yl)-1H-imidazole-5-sulfonamide is O=S(=O)(NC1c2ccccc2CC1Br)c1cnc[nH]1.
What is the InChIKey of N-(2-bromo-2,3-dihydro-1H-inden-1-yl)-1H-imidazole-5-sulfonamide?
The InChIKey is IMYMVIOVRKZJQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BrN3O2S/c13-10-5-8-3-1-2-4-9(8)12(10)16-19(17,18)11-6-14-7-15-11/h1-4,6-7,10,12,16H,5H2,(H,14,15).
What are the key properties of N-(2-bromo-2,3-dihydro-1H-inden-1-yl)-1H-imidazole-5-sulfonamide?
N-(2-bromo-2,3-dihydro-1H-inden-1-yl)-1H-imidazole-5-sulfonamide has a molecular weight of 342.22 g/mol, XLogP of 1.75, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-bromo-2,3-dihydro-1H-inden-1-yl)-1H-imidazole-5-sulfonamide is sourced from PubChem (CID 114297922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).