N-(3-bromobutyl)-1-methylimidazole-4-sulfonamide

C8H14BrN3O2S — CID 114297718

IUPACN-(3-bromobutyl)-1-methylimidazole-4-sulfonamide
SMILESCC(Br)CCNS(=O)(=O)c1cn(C)cn1
InChIInChI=1S/C8H14BrN3O2S/c1-7(9)3-4-11-15(13,14)8-5-12(2)6-10-8/h5-7,11H,3-4H2,1-2H3
InChIKeyVHDDEJCBDNWQFZ-UHFFFAOYSA-N
MW296.19 g/mol
LogP0.87
Rot. Bonds5

About N-(3-bromobutyl)-1-methylimidazole-4-sulfonamide

N-(3-bromobutyl)-1-methylimidazole-4-sulfonamide (PubChem CID 114297718) has the molecular formula C8H14BrN3O2S and a molecular weight of 296.19 g/mol. Its IUPAC name is N-(3-bromobutyl)-1-methylimidazole-4-sulfonamide.

Molecular Properties

Compound NameN-(3-bromobutyl)-1-methylimidazole-4-sulfonamide
PubChem CID114297718
Molecular FormulaC8H14BrN3O2S
Molecular Weight296.19 g/mol
Exact Mass295.00
IUPAC NameN-(3-bromobutyl)-1-methylimidazole-4-sulfonamide
SMILESCC(Br)CCNS(=O)(=O)c1cn(C)cn1
InChIInChI=1S/C8H14BrN3O2S/c1-7(9)3-4-11-15(13,14)8-5-12(2)6-10-8/h5-7,11H,3-4H2,1-2H3
InChIKeyVHDDEJCBDNWQFZ-UHFFFAOYSA-N
XLogP0.87
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.19
LogP ≤ 50.87
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

1-methyl-N-[2-(propan-2-ylamino)ethyl]imidazole-4-sulfonamide
CID 62664968
N-(4-aminopentyl)-1-methylimidazole-4-sulfonamide
CID 106125952
N-(3-amino-3-phenylpropyl)-1-methylimidazole-4-sulfonamide
CID 80506785
N-[2-(2-hydroxypropylamino)ethyl]-1-methylimidazole-4-sulfonamide
CID 104594021
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
N-[2-(2-bromoethoxy)ethyl]-1-methylimidazole-4-sulfonamide
CID 114295998
N-(6-aminohexyl)-1-methylimidazole-4-sulfonamide
CID 15100236
N-(3-amino-2-methylpropyl)-1-methylimidazole-4-sulfonamide
CID 62666691
N-(2-bromo-2-cyclopropylethyl)-1-methylimidazole-4-sulfonamide
CID 114294580
2-methyl-3-[(1-methylimidazol-4-yl)sulfonylamino]propanoic acid
CID 62675882

Frequently Asked Questions

What is the IUPAC name of N-(3-bromobutyl)-1-methylimidazole-4-sulfonamide?
The IUPAC name of N-(3-bromobutyl)-1-methylimidazole-4-sulfonamide (CID 114297718) is N-(3-bromobutyl)-1-methylimidazole-4-sulfonamide.
What is the SMILES notation for N-(3-bromobutyl)-1-methylimidazole-4-sulfonamide?
The canonical SMILES for N-(3-bromobutyl)-1-methylimidazole-4-sulfonamide is CC(Br)CCNS(=O)(=O)c1cn(C)cn1.
What is the InChIKey of N-(3-bromobutyl)-1-methylimidazole-4-sulfonamide?
The InChIKey is VHDDEJCBDNWQFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14BrN3O2S/c1-7(9)3-4-11-15(13,14)8-5-12(2)6-10-8/h5-7,11H,3-4H2,1-2H3.
What are the key properties of N-(3-bromobutyl)-1-methylimidazole-4-sulfonamide?
N-(3-bromobutyl)-1-methylimidazole-4-sulfonamide has a molecular weight of 296.19 g/mol, XLogP of 0.87, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-bromobutyl)-1-methylimidazole-4-sulfonamide is sourced from PubChem (CID 114297718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).