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

C10H16BrN3O2S — CID 114758687

IUPACN-[[1-(2-bromoethyl)cyclopropyl]methyl]-1-methylimidazole-4-sulfonamide
SMILESCn1cnc(S(=O)(=O)NCC2(CCBr)CC2)c1
InChIInChI=1S/C10H16BrN3O2S/c1-14-6-9(12-8-14)17(15,16)13-7-10(2-3-10)4-5-11/h6,8,13H,2-5,7H2,1H3
InChIKeyTYKHSWWIKBNVJA-UHFFFAOYSA-N
MW322.23 g/mol
LogP1.26
Rot. Bonds6

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

N-[[1-(2-bromoethyl)cyclopropyl]methyl]-1-methylimidazole-4-sulfonamide (PubChem CID 114758687) has the molecular formula C10H16BrN3O2S and a molecular weight of 322.23 g/mol. Its IUPAC name is N-[[1-(2-bromoethyl)cyclopropyl]methyl]-1-methylimidazole-4-sulfonamide.

Molecular Properties

Compound NameN-[[1-(2-bromoethyl)cyclopropyl]methyl]-1-methylimidazole-4-sulfonamide
PubChem CID114758687
Molecular FormulaC10H16BrN3O2S
Molecular Weight322.23 g/mol
Exact Mass321.01
IUPAC NameN-[[1-(2-bromoethyl)cyclopropyl]methyl]-1-methylimidazole-4-sulfonamide
SMILESCn1cnc(S(=O)(=O)NCC2(CCBr)CC2)c1
InChIInChI=1S/C10H16BrN3O2S/c1-14-6-9(12-8-14)17(15,16)13-7-10(2-3-10)4-5-11/h6,8,13H,2-5,7H2,1H3
InChIKeyTYKHSWWIKBNVJA-UHFFFAOYSA-N
XLogP1.26
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.23
LogP ≤ 51.26
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-ethylimidazole-4-sulfonamide
CID 114758683
N-[[1-(2-bromoethyl)cyclopropyl]methyl]-1-methylimidazole-4-carboxamide
CID 107975383
N-[2-(2-bromoethoxy)ethyl]-1-methylimidazole-4-sulfonamide
CID 114295998
1-methyl-N-pentylimidazole-4-sulfonamide
CID 18961136
1-methyl-N-[3-(methylamino)propyl]imidazole-4-sulfonamide;hydrochloride
CID 18961157
N-[[1-(2-bromoethyl)cyclopropyl]methyl]-4-fluoro-2,6-dimethylbenzenesulfonamide
CID 107329415
N-(3-bromobutyl)-1-methylimidazole-4-sulfonamide
CID 114297718
N-(2-aminobutyl)-1-methylimidazole-4-sulfonamide
CID 63730763
N-(2-bromo-2-cyclopropylethyl)-1-methylimidazole-4-sulfonamide
CID 114294580
N-[(4-bromophenyl)methyl]-1-methylimidazole-4-sulfonamide
CID 20958647
1-methyl-N-[2-(propan-2-ylamino)ethyl]imidazole-4-sulfonamide
CID 62664968
3-[(1-methylimidazol-4-yl)sulfonylamino]propanoic acid
CID 62374275

Frequently Asked Questions

What is the IUPAC name of N-[[1-(2-bromoethyl)cyclopropyl]methyl]-1-methylimidazole-4-sulfonamide?
The IUPAC name of N-[[1-(2-bromoethyl)cyclopropyl]methyl]-1-methylimidazole-4-sulfonamide (CID 114758687) is N-[[1-(2-bromoethyl)cyclopropyl]methyl]-1-methylimidazole-4-sulfonamide.
What is the SMILES notation for N-[[1-(2-bromoethyl)cyclopropyl]methyl]-1-methylimidazole-4-sulfonamide?
The canonical SMILES for N-[[1-(2-bromoethyl)cyclopropyl]methyl]-1-methylimidazole-4-sulfonamide is Cn1cnc(S(=O)(=O)NCC2(CCBr)CC2)c1.
What is the InChIKey of N-[[1-(2-bromoethyl)cyclopropyl]methyl]-1-methylimidazole-4-sulfonamide?
The InChIKey is TYKHSWWIKBNVJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16BrN3O2S/c1-14-6-9(12-8-14)17(15,16)13-7-10(2-3-10)4-5-11/h6,8,13H,2-5,7H2,1H3.
What are the key properties of N-[[1-(2-bromoethyl)cyclopropyl]methyl]-1-methylimidazole-4-sulfonamide?
N-[[1-(2-bromoethyl)cyclopropyl]methyl]-1-methylimidazole-4-sulfonamide has a molecular weight of 322.23 g/mol, XLogP of 1.26, 6 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-methylimidazole-4-sulfonamide is sourced from PubChem (CID 114758687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).