N-[1-(bromomethyl)-3-methylcyclohexyl]-1-ethylimidazole-4-sulfonamide

C13H22BrN3O2S — CID 114293922

IUPACN-[1-(bromomethyl)-3-methylcyclohexyl]-1-ethylimidazole-4-sulfonamide
SMILESCCn1cnc(S(=O)(=O)NC2(CBr)CCCC(C)C2)c1
InChIInChI=1S/C13H22BrN3O2S/c1-3-17-8-12(15-10-17)20(18,19)16-13(9-14)6-4-5-11(2)7-13/h8,10-11,16H,3-7,9H2,1-2H3
InChIKeyQOTWQIWPVGLZME-UHFFFAOYSA-N
MW364.31 g/mol
LogP2.53
Rot. Bonds5

About N-[1-(bromomethyl)-3-methylcyclohexyl]-1-ethylimidazole-4-sulfonamide

N-[1-(bromomethyl)-3-methylcyclohexyl]-1-ethylimidazole-4-sulfonamide (PubChem CID 114293922) has the molecular formula C13H22BrN3O2S and a molecular weight of 364.31 g/mol. Its IUPAC name is N-[1-(bromomethyl)-3-methylcyclohexyl]-1-ethylimidazole-4-sulfonamide.

Molecular Properties

Compound NameN-[1-(bromomethyl)-3-methylcyclohexyl]-1-ethylimidazole-4-sulfonamide
PubChem CID114293922
Molecular FormulaC13H22BrN3O2S
Molecular Weight364.31 g/mol
Exact Mass363.06
IUPAC NameN-[1-(bromomethyl)-3-methylcyclohexyl]-1-ethylimidazole-4-sulfonamide
SMILESCCn1cnc(S(=O)(=O)NC2(CBr)CCCC(C)C2)c1
InChIInChI=1S/C13H22BrN3O2S/c1-3-17-8-12(15-10-17)20(18,19)16-13(9-14)6-4-5-11(2)7-13/h8,10-11,16H,3-7,9H2,1-2H3
InChIKeyQOTWQIWPVGLZME-UHFFFAOYSA-N
XLogP2.53
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.31
LogP ≤ 52.53
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-(bromomethyl)-3-methylcyclohexyl]cyclopropanesulfonamide
CID 114293912
N-[1-(bromomethyl)-3-methylcyclohexyl]-1H-imidazole-5-sulfonamide
CID 114293943
N-cyclopropyl-1-ethylimidazole-4-sulfonamide
CID 79373899
N-[[1-(2-bromoethyl)cyclopropyl]methyl]-1-ethylimidazole-4-sulfonamide
CID 114758683
N-[(1S)-1-cyclopropylethyl]-1-ethylimidazole-4-sulfonamide
CID 96566607
N-[1-(bromomethyl)-3-methylcyclohexyl]-3,4-difluorobenzenesulfonamide
CID 114293927
N-[1-(bromomethyl)-3-methylcyclohexyl]-4-fluoro-2-methylbenzenesulfonamide
CID 114293939
N-[1-(bromomethyl)-3-methylcyclohexyl]-2-methoxyethanesulfonamide
CID 114293958
1-ethyl-N-(4-oxocyclohexyl)imidazole-4-sulfonamide
CID 79372684
N-(2-bromo-2-cyclopropylethyl)-1-ethylimidazole-4-sulfonamide
CID 114294574
N-[1-(bromomethyl)-3-methylcyclohexyl]-2-chloro-5-fluorobenzenesulfonamide
CID 105400688
N-[1-(chloromethyl)-3-methylcyclohexyl]-1-methylpyrazole-4-sulfonamide
CID 65032368

Frequently Asked Questions

What is the IUPAC name of N-[1-(bromomethyl)-3-methylcyclohexyl]-1-ethylimidazole-4-sulfonamide?
The IUPAC name of N-[1-(bromomethyl)-3-methylcyclohexyl]-1-ethylimidazole-4-sulfonamide (CID 114293922) is N-[1-(bromomethyl)-3-methylcyclohexyl]-1-ethylimidazole-4-sulfonamide.
What is the SMILES notation for N-[1-(bromomethyl)-3-methylcyclohexyl]-1-ethylimidazole-4-sulfonamide?
The canonical SMILES for N-[1-(bromomethyl)-3-methylcyclohexyl]-1-ethylimidazole-4-sulfonamide is CCn1cnc(S(=O)(=O)NC2(CBr)CCCC(C)C2)c1.
What is the InChIKey of N-[1-(bromomethyl)-3-methylcyclohexyl]-1-ethylimidazole-4-sulfonamide?
The InChIKey is QOTWQIWPVGLZME-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22BrN3O2S/c1-3-17-8-12(15-10-17)20(18,19)16-13(9-14)6-4-5-11(2)7-13/h8,10-11,16H,3-7,9H2,1-2H3.
What are the key properties of N-[1-(bromomethyl)-3-methylcyclohexyl]-1-ethylimidazole-4-sulfonamide?
N-[1-(bromomethyl)-3-methylcyclohexyl]-1-ethylimidazole-4-sulfonamide has a molecular weight of 364.31 g/mol, XLogP of 2.53, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(bromomethyl)-3-methylcyclohexyl]-1-ethylimidazole-4-sulfonamide is sourced from PubChem (CID 114293922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).