N-(2-bromocycloheptyl)-1-methylimidazole-4-sulfonamide

C11H18BrN3O2S — CID 113395175

IUPACN-(2-bromocycloheptyl)-1-methylimidazole-4-sulfonamide
SMILESCn1cnc(S(=O)(=O)NC2CCCCCC2Br)c1
InChIInChI=1S/C11H18BrN3O2S/c1-15-7-11(13-8-15)18(16,17)14-10-6-4-2-3-5-9(10)12/h7-10,14H,2-6H2,1H3
InChIKeyKWIHCUFACTXTNL-UHFFFAOYSA-N
MW336.26 g/mol
LogP1.79
Rot. Bonds3

About N-(2-bromocycloheptyl)-1-methylimidazole-4-sulfonamide

N-(2-bromocycloheptyl)-1-methylimidazole-4-sulfonamide (PubChem CID 113395175) has the molecular formula C11H18BrN3O2S and a molecular weight of 336.26 g/mol. Its IUPAC name is N-(2-bromocycloheptyl)-1-methylimidazole-4-sulfonamide.

Molecular Properties

Compound NameN-(2-bromocycloheptyl)-1-methylimidazole-4-sulfonamide
PubChem CID113395175
Molecular FormulaC11H18BrN3O2S
Molecular Weight336.26 g/mol
Exact Mass335.03
IUPAC NameN-(2-bromocycloheptyl)-1-methylimidazole-4-sulfonamide
SMILESCn1cnc(S(=O)(=O)NC2CCCCCC2Br)c1
InChIInChI=1S/C11H18BrN3O2S/c1-15-7-11(13-8-15)18(16,17)14-10-6-4-2-3-5-9(10)12/h7-10,14H,2-6H2,1H3
InChIKeyKWIHCUFACTXTNL-UHFFFAOYSA-N
XLogP1.79
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.26
LogP ≤ 51.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[2-(chloromethyl)cyclohexyl]-1-methylimidazole-4-sulfonamide
CID 106367783
1-methyl-N-piperidin-4-ylimidazole-4-sulfonamide
CID 62375787
N-(4-chloro-1,1-dioxothiolan-3-yl)-1-methylimidazole-4-sulfonamide
CID 113290314
N-[(1R,2R,3R)-2-hydroxy-3-phenoxycyclohexyl]-1-methylimidazole-4-sulfonamide
CID 110125730
N-[(4S)-4-methoxypyrrolidin-3-yl]-1-methylimidazole-4-sulfonamide
CID 62374628
N-(3,3-dimethylcyclopentyl)-1-methylimidazole-4-sulfonamide
CID 115881173
4-[(1-methylimidazol-4-yl)sulfonylamino]oxolane-3-carboxylic acid
CID 66238891
N-(2-bromocycloheptyl)-2-methyl-1,3-thiazole-5-sulfonamide
CID 103416113
N-(cyclohexylmethyl)-2-[(2S,5S,6S)-6-(hydroxymethyl)-5-[(1-methylimidazol-4-yl)sulfonylamino]oxan-2-yl]acetamide
CID 54638278
2-(1-methylimidazol-4-yl)sulfonyl-1,3,3a,4,5,6,7,7a-octahydroisoindole
CID 71861370
N-(2-bromo-2-cyclopropylethyl)-1-methylimidazole-4-sulfonamide
CID 114294580
N-(1-cyanocyclooctyl)-1-methylimidazole-4-sulfonamide
CID 62375456

Frequently Asked Questions

What is the IUPAC name of N-(2-bromocycloheptyl)-1-methylimidazole-4-sulfonamide?
The IUPAC name of N-(2-bromocycloheptyl)-1-methylimidazole-4-sulfonamide (CID 113395175) is N-(2-bromocycloheptyl)-1-methylimidazole-4-sulfonamide.
What is the SMILES notation for N-(2-bromocycloheptyl)-1-methylimidazole-4-sulfonamide?
The canonical SMILES for N-(2-bromocycloheptyl)-1-methylimidazole-4-sulfonamide is Cn1cnc(S(=O)(=O)NC2CCCCCC2Br)c1.
What is the InChIKey of N-(2-bromocycloheptyl)-1-methylimidazole-4-sulfonamide?
The InChIKey is KWIHCUFACTXTNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18BrN3O2S/c1-15-7-11(13-8-15)18(16,17)14-10-6-4-2-3-5-9(10)12/h7-10,14H,2-6H2,1H3.
What are the key properties of N-(2-bromocycloheptyl)-1-methylimidazole-4-sulfonamide?
N-(2-bromocycloheptyl)-1-methylimidazole-4-sulfonamide has a molecular weight of 336.26 g/mol, XLogP of 1.79, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-bromocycloheptyl)-1-methylimidazole-4-sulfonamide is sourced from PubChem (CID 113395175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).