N-[[1-(2-bromoethyl)cyclopropyl]methyl]-1-ethylimidazole-4-sulfonamide

C11H18BrN3O2S — CID 114758683

IUPACN-[[1-(2-bromoethyl)cyclopropyl]methyl]-1-ethylimidazole-4-sulfonamide
SMILESCCn1cnc(S(=O)(=O)NCC2(CCBr)CC2)c1
InChIInChI=1S/C11H18BrN3O2S/c1-2-15-7-10(13-9-15)18(16,17)14-8-11(3-4-11)5-6-12/h7,9,14H,2-6,8H2,1H3
InChIKeyZNUOJPHEHIVZMS-UHFFFAOYSA-N
MW336.26 g/mol
LogP1.75
Rot. Bonds7

About N-[[1-(2-bromoethyl)cyclopropyl]methyl]-1-ethylimidazole-4-sulfonamide

N-[[1-(2-bromoethyl)cyclopropyl]methyl]-1-ethylimidazole-4-sulfonamide (PubChem CID 114758683) has the molecular formula C11H18BrN3O2S and a molecular weight of 336.26 g/mol. Its IUPAC name is N-[[1-(2-bromoethyl)cyclopropyl]methyl]-1-ethylimidazole-4-sulfonamide.

Molecular Properties

Compound NameN-[[1-(2-bromoethyl)cyclopropyl]methyl]-1-ethylimidazole-4-sulfonamide
PubChem CID114758683
Molecular FormulaC11H18BrN3O2S
Molecular Weight336.26 g/mol
Exact Mass335.03
IUPAC NameN-[[1-(2-bromoethyl)cyclopropyl]methyl]-1-ethylimidazole-4-sulfonamide
SMILESCCn1cnc(S(=O)(=O)NCC2(CCBr)CC2)c1
InChIInChI=1S/C11H18BrN3O2S/c1-2-15-7-10(13-9-15)18(16,17)14-8-11(3-4-11)5-6-12/h7,9,14H,2-6,8H2,1H3
InChIKeyZNUOJPHEHIVZMS-UHFFFAOYSA-N
XLogP1.75
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.26
LogP ≤ 51.75
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-[[1-(2-bromoethyl)cyclopropyl]methyl]-1-methylimidazole-4-sulfonamide
CID 114758687
N-[[1-(aminomethyl)cyclohexyl]methyl]-1-ethylimidazole-4-sulfonamide
CID 103970327
N-(2-bromo-2-cyclopropylethyl)-1-ethylimidazole-4-sulfonamide
CID 114294574
N-(4-chlorobutyl)-1-ethylimidazole-4-sulfonamide
CID 106846497
N-cyclopropyl-1-ethylimidazole-4-sulfonamide
CID 79373899
3-[(1-ethylimidazol-4-yl)sulfonylamino]propanoic acid
CID 79373798
1-ethyl-N-[(3-hydroxycyclobutyl)methyl]imidazole-4-sulfonamide
CID 79372781
N-[1-(bromomethyl)-3-methylcyclohexyl]-1-ethylimidazole-4-sulfonamide
CID 114293922
N-(5-aminopentyl)-1-ethylimidazole-4-sulfonamide
CID 79373974
1-ethyl-N-pent-3-ynylimidazole-4-sulfonamide
CID 116645236
N-(3-chlorobutyl)-1-ethylimidazole-4-sulfonamide
CID 79373407
N-(2-bromo-3-methoxypropyl)-1-ethylimidazole-4-sulfonamide
CID 114296266

Frequently Asked Questions

What is the IUPAC name of N-[[1-(2-bromoethyl)cyclopropyl]methyl]-1-ethylimidazole-4-sulfonamide?
The IUPAC name of N-[[1-(2-bromoethyl)cyclopropyl]methyl]-1-ethylimidazole-4-sulfonamide (CID 114758683) is N-[[1-(2-bromoethyl)cyclopropyl]methyl]-1-ethylimidazole-4-sulfonamide.
What is the SMILES notation for N-[[1-(2-bromoethyl)cyclopropyl]methyl]-1-ethylimidazole-4-sulfonamide?
The canonical SMILES for N-[[1-(2-bromoethyl)cyclopropyl]methyl]-1-ethylimidazole-4-sulfonamide is CCn1cnc(S(=O)(=O)NCC2(CCBr)CC2)c1.
What is the InChIKey of N-[[1-(2-bromoethyl)cyclopropyl]methyl]-1-ethylimidazole-4-sulfonamide?
The InChIKey is ZNUOJPHEHIVZMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18BrN3O2S/c1-2-15-7-10(13-9-15)18(16,17)14-8-11(3-4-11)5-6-12/h7,9,14H,2-6,8H2,1H3.
What are the key properties of N-[[1-(2-bromoethyl)cyclopropyl]methyl]-1-ethylimidazole-4-sulfonamide?
N-[[1-(2-bromoethyl)cyclopropyl]methyl]-1-ethylimidazole-4-sulfonamide has a molecular weight of 336.26 g/mol, XLogP of 1.75, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-(2-bromoethyl)cyclopropyl]methyl]-1-ethylimidazole-4-sulfonamide is sourced from PubChem (CID 114758683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).