N-(2-bromo-3-methoxypropyl)-1-ethylimidazole-4-sulfonamide

C9H16BrN3O3S — CID 114296266

IUPACN-(2-bromo-3-methoxypropyl)-1-ethylimidazole-4-sulfonamide
SMILESCCn1cnc(S(=O)(=O)NCC(Br)COC)c1
InChIInChI=1S/C9H16BrN3O3S/c1-3-13-5-9(11-7-13)17(14,15)12-4-8(10)6-16-2/h5,7-8,12H,3-4,6H2,1-2H3
InChIKeyMIPYRTCUWVCCED-UHFFFAOYSA-N
MW326.22 g/mol
LogP0.59
Rot. Bonds7

About N-(2-bromo-3-methoxypropyl)-1-ethylimidazole-4-sulfonamide

N-(2-bromo-3-methoxypropyl)-1-ethylimidazole-4-sulfonamide (PubChem CID 114296266) has the molecular formula C9H16BrN3O3S and a molecular weight of 326.22 g/mol. Its IUPAC name is N-(2-bromo-3-methoxypropyl)-1-ethylimidazole-4-sulfonamide.

Molecular Properties

Compound NameN-(2-bromo-3-methoxypropyl)-1-ethylimidazole-4-sulfonamide
PubChem CID114296266
Molecular FormulaC9H16BrN3O3S
Molecular Weight326.22 g/mol
Exact Mass325.01
IUPAC NameN-(2-bromo-3-methoxypropyl)-1-ethylimidazole-4-sulfonamide
SMILESCCn1cnc(S(=O)(=O)NCC(Br)COC)c1
InChIInChI=1S/C9H16BrN3O3S/c1-3-13-5-9(11-7-13)17(14,15)12-4-8(10)6-16-2/h5,7-8,12H,3-4,6H2,1-2H3
InChIKeyMIPYRTCUWVCCED-UHFFFAOYSA-N
XLogP0.59
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.22
LogP ≤ 50.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-ethyl-N-(3-hydroxy-4-methoxybutyl)imidazole-4-sulfonamide
CID 113343424
N-(2-bromo-2-cyclopropylethyl)-1-ethylimidazole-4-sulfonamide
CID 114294574
N-(4-amino-1-methoxybutan-2-yl)-1-ethylimidazole-4-sulfonamide
CID 106153983
N-ethoxy-1-ethylimidazole-4-sulfonamide
CID 79372849
4-[(1-ethylimidazol-4-yl)sulfonylamino]-3-methylbutanoic acid
CID 81066185
1-ethyl-N-(2-hydroxy-2-phenylethyl)imidazole-4-sulfonamide
CID 79373825
N-(3-chlorobutyl)-1-ethylimidazole-4-sulfonamide
CID 79373407
N-(4-chlorobutyl)-1-ethylimidazole-4-sulfonamide
CID 106846497
N-cyclopropyl-1-ethylimidazole-4-sulfonamide
CID 79373899
3-[(1-ethylimidazol-4-yl)sulfonylamino]propanoic acid
CID 79373798
N-[[1-(2-bromoethyl)cyclopropyl]methyl]-1-ethylimidazole-4-sulfonamide
CID 114758683
methyl 6-[(1-ethylimidazol-4-yl)sulfonylamino]hexanoate
CID 79373929

Frequently Asked Questions

What is the IUPAC name of N-(2-bromo-3-methoxypropyl)-1-ethylimidazole-4-sulfonamide?
The IUPAC name of N-(2-bromo-3-methoxypropyl)-1-ethylimidazole-4-sulfonamide (CID 114296266) is N-(2-bromo-3-methoxypropyl)-1-ethylimidazole-4-sulfonamide.
What is the SMILES notation for N-(2-bromo-3-methoxypropyl)-1-ethylimidazole-4-sulfonamide?
The canonical SMILES for N-(2-bromo-3-methoxypropyl)-1-ethylimidazole-4-sulfonamide is CCn1cnc(S(=O)(=O)NCC(Br)COC)c1.
What is the InChIKey of N-(2-bromo-3-methoxypropyl)-1-ethylimidazole-4-sulfonamide?
The InChIKey is MIPYRTCUWVCCED-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16BrN3O3S/c1-3-13-5-9(11-7-13)17(14,15)12-4-8(10)6-16-2/h5,7-8,12H,3-4,6H2,1-2H3.
What are the key properties of N-(2-bromo-3-methoxypropyl)-1-ethylimidazole-4-sulfonamide?
N-(2-bromo-3-methoxypropyl)-1-ethylimidazole-4-sulfonamide has a molecular weight of 326.22 g/mol, XLogP of 0.59, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-bromo-3-methoxypropyl)-1-ethylimidazole-4-sulfonamide is sourced from PubChem (CID 114296266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).