N-[2-(2-bromoethoxy)ethyl]-1-methylimidazole-4-sulfonamide

C8H14BrN3O3S — CID 114295998

IUPACN-[2-(2-bromoethoxy)ethyl]-1-methylimidazole-4-sulfonamide
SMILESCn1cnc(S(=O)(=O)NCCOCCBr)c1
InChIInChI=1S/C8H14BrN3O3S/c1-12-6-8(10-7-12)16(13,14)11-3-5-15-4-2-9/h6-7,11H,2-5H2,1H3
InChIKeyIRDZONWCNSBFJZ-UHFFFAOYSA-N
MW312.19 g/mol
LogP0.11
Rot. Bonds7

About N-[2-(2-bromoethoxy)ethyl]-1-methylimidazole-4-sulfonamide

N-[2-(2-bromoethoxy)ethyl]-1-methylimidazole-4-sulfonamide (PubChem CID 114295998) has the molecular formula C8H14BrN3O3S and a molecular weight of 312.19 g/mol. Its IUPAC name is N-[2-(2-bromoethoxy)ethyl]-1-methylimidazole-4-sulfonamide.

Molecular Properties

Compound NameN-[2-(2-bromoethoxy)ethyl]-1-methylimidazole-4-sulfonamide
PubChem CID114295998
Molecular FormulaC8H14BrN3O3S
Molecular Weight312.19 g/mol
Exact Mass310.99
IUPAC NameN-[2-(2-bromoethoxy)ethyl]-1-methylimidazole-4-sulfonamide
SMILESCn1cnc(S(=O)(=O)NCCOCCBr)c1
InChIInChI=1S/C8H14BrN3O3S/c1-12-6-8(10-7-12)16(13,14)11-3-5-15-4-2-9/h6-7,11H,2-5H2,1H3
InChIKeyIRDZONWCNSBFJZ-UHFFFAOYSA-N
XLogP0.11
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.19
LogP ≤ 50.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[2-(2-chloroethoxy)ethyl]-1-methylimidazole-4-sulfonamide
CID 65033847
N-(3-bromobutyl)-1-methylimidazole-4-sulfonamide
CID 114297718
1-methyl-N-pentylimidazole-4-sulfonamide
CID 18961136
1-methyl-N-[3-(methylamino)propyl]imidazole-4-sulfonamide;hydrochloride
CID 18961157
3-[(1-methylimidazol-4-yl)sulfonylamino]propanoic acid
CID 62374275
1-methyl-N-[2-(propan-2-ylamino)ethyl]imidazole-4-sulfonamide
CID 62664968
N-(4-aminopentyl)-1-methylimidazole-4-sulfonamide
CID 106125952
N-(6-aminohexyl)-1-methylimidazole-4-sulfonamide
CID 15100236
N-[[1-(2-bromoethyl)cyclopropyl]methyl]-1-methylimidazole-4-sulfonamide
CID 114758687
N-[(4-bromophenyl)methyl]-1-methylimidazole-4-sulfonamide
CID 20958647
methyl 6-[(1-methylimidazol-4-yl)sulfonylamino]hexanoate
CID 62374971
N-[2-(2-hydroxypropylamino)ethyl]-1-methylimidazole-4-sulfonamide
CID 104594021

Frequently Asked Questions

What is the IUPAC name of N-[2-(2-bromoethoxy)ethyl]-1-methylimidazole-4-sulfonamide?
The IUPAC name of N-[2-(2-bromoethoxy)ethyl]-1-methylimidazole-4-sulfonamide (CID 114295998) is N-[2-(2-bromoethoxy)ethyl]-1-methylimidazole-4-sulfonamide.
What is the SMILES notation for N-[2-(2-bromoethoxy)ethyl]-1-methylimidazole-4-sulfonamide?
The canonical SMILES for N-[2-(2-bromoethoxy)ethyl]-1-methylimidazole-4-sulfonamide is Cn1cnc(S(=O)(=O)NCCOCCBr)c1.
What is the InChIKey of N-[2-(2-bromoethoxy)ethyl]-1-methylimidazole-4-sulfonamide?
The InChIKey is IRDZONWCNSBFJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14BrN3O3S/c1-12-6-8(10-7-12)16(13,14)11-3-5-15-4-2-9/h6-7,11H,2-5H2,1H3.
What are the key properties of N-[2-(2-bromoethoxy)ethyl]-1-methylimidazole-4-sulfonamide?
N-[2-(2-bromoethoxy)ethyl]-1-methylimidazole-4-sulfonamide has a molecular weight of 312.19 g/mol, XLogP of 0.11, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2-bromoethoxy)ethyl]-1-methylimidazole-4-sulfonamide is sourced from PubChem (CID 114295998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).