N-(2-bromo-3-methoxypropyl)-N-methyl-1H-imidazole-5-sulfonamide

C8H14BrN3O3S — CID 80672046

IUPACN-(2-bromo-3-methoxypropyl)-N-methyl-1H-imidazole-5-sulfonamide
SMILESCOCC(Br)CN(C)S(=O)(=O)c1cnc[nH]1
InChIInChI=1S/C8H14BrN3O3S/c1-12(4-7(9)5-15-2)16(13,14)8-3-10-6-11-8/h3,6-7H,4-5H2,1-2H3,(H,10,11)
InChIKeyUEACCKISFHZRBE-UHFFFAOYSA-N
MW312.19 g/mol
LogP0.44
Rot. Bonds6

About N-(2-bromo-3-methoxypropyl)-N-methyl-1H-imidazole-5-sulfonamide

N-(2-bromo-3-methoxypropyl)-N-methyl-1H-imidazole-5-sulfonamide (PubChem CID 80672046) has the molecular formula C8H14BrN3O3S and a molecular weight of 312.19 g/mol. Its IUPAC name is N-(2-bromo-3-methoxypropyl)-N-methyl-1H-imidazole-5-sulfonamide.

Molecular Properties

Compound NameN-(2-bromo-3-methoxypropyl)-N-methyl-1H-imidazole-5-sulfonamide
PubChem CID80672046
Molecular FormulaC8H14BrN3O3S
Molecular Weight312.19 g/mol
Exact Mass310.99
IUPAC NameN-(2-bromo-3-methoxypropyl)-N-methyl-1H-imidazole-5-sulfonamide
SMILESCOCC(Br)CN(C)S(=O)(=O)c1cnc[nH]1
InChIInChI=1S/C8H14BrN3O3S/c1-12(4-7(9)5-15-2)16(13,14)8-3-10-6-11-8/h3,6-7H,4-5H2,1-2H3,(H,10,11)
InChIKeyUEACCKISFHZRBE-UHFFFAOYSA-N
XLogP0.44
TPSA75.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.19
LogP ≤ 50.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(2-bromo-3-methoxypropyl)-N-methyl-1H-imidazole-5-sulfonamide?
The IUPAC name of N-(2-bromo-3-methoxypropyl)-N-methyl-1H-imidazole-5-sulfonamide (CID 80672046) is N-(2-bromo-3-methoxypropyl)-N-methyl-1H-imidazole-5-sulfonamide.
What is the SMILES notation for N-(2-bromo-3-methoxypropyl)-N-methyl-1H-imidazole-5-sulfonamide?
The canonical SMILES for N-(2-bromo-3-methoxypropyl)-N-methyl-1H-imidazole-5-sulfonamide is COCC(Br)CN(C)S(=O)(=O)c1cnc[nH]1.
What is the InChIKey of N-(2-bromo-3-methoxypropyl)-N-methyl-1H-imidazole-5-sulfonamide?
The InChIKey is UEACCKISFHZRBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14BrN3O3S/c1-12(4-7(9)5-15-2)16(13,14)8-3-10-6-11-8/h3,6-7H,4-5H2,1-2H3,(H,10,11).
What are the key properties of N-(2-bromo-3-methoxypropyl)-N-methyl-1H-imidazole-5-sulfonamide?
N-(2-bromo-3-methoxypropyl)-N-methyl-1H-imidazole-5-sulfonamide has a molecular weight of 312.19 g/mol, XLogP of 0.44, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-bromo-3-methoxypropyl)-N-methyl-1H-imidazole-5-sulfonamide is sourced from PubChem (CID 80672046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).