N-(4-bromo-1-methoxybutan-2-yl)-1H-imidazole-5-sulfonamide

C8H14BrN3O3S — CID 106158527

IUPACN-(4-bromo-1-methoxybutan-2-yl)-1H-imidazole-5-sulfonamide
SMILESCOCC(CCBr)NS(=O)(=O)c1cnc[nH]1
InChIInChI=1S/C8H14BrN3O3S/c1-15-5-7(2-3-9)12-16(13,14)8-4-10-6-11-8/h4,6-7,12H,2-3,5H2,1H3,(H,10,11)
InChIKeyWEPGEFUHCYITHK-UHFFFAOYSA-N
MW312.19 g/mol
LogP0.49
Rot. Bonds7

About N-(4-bromo-1-methoxybutan-2-yl)-1H-imidazole-5-sulfonamide

N-(4-bromo-1-methoxybutan-2-yl)-1H-imidazole-5-sulfonamide (PubChem CID 106158527) has the molecular formula C8H14BrN3O3S and a molecular weight of 312.19 g/mol. Its IUPAC name is N-(4-bromo-1-methoxybutan-2-yl)-1H-imidazole-5-sulfonamide.

Molecular Properties

Compound NameN-(4-bromo-1-methoxybutan-2-yl)-1H-imidazole-5-sulfonamide
PubChem CID106158527
Molecular FormulaC8H14BrN3O3S
Molecular Weight312.19 g/mol
Exact Mass310.99
IUPAC NameN-(4-bromo-1-methoxybutan-2-yl)-1H-imidazole-5-sulfonamide
SMILESCOCC(CCBr)NS(=O)(=O)c1cnc[nH]1
InChIInChI=1S/C8H14BrN3O3S/c1-15-5-7(2-3-9)12-16(13,14)8-4-10-6-11-8/h4,6-7,12H,2-3,5H2,1H3,(H,10,11)
InChIKeyWEPGEFUHCYITHK-UHFFFAOYSA-N
XLogP0.49
TPSA84.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.19
LogP ≤ 50.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(4-amino-1-methoxybutan-2-yl)-1H-imidazole-5-sulfonamide
CID 106153872
N-(1-amino-3-methoxypropan-2-yl)-1H-imidazole-5-sulfonamide
CID 106181220
N-(3-chloro-4-methoxybutyl)-1H-imidazole-5-sulfonamide
CID 106245540
N-(4-bromo-1-methoxybutan-2-yl)-2-methyl-1,3-thiazole-5-sulfonamide
CID 106158450
N-(4-bromo-1-methoxybutan-2-yl)-3,4-dichlorobenzenesulfonamide
CID 114151678
N-pent-4-yn-2-yl-1H-imidazole-5-sulfonamide
CID 115662723
2-(1H-imidazol-5-ylsulfonylamino)-5-methoxy-5-oxopentanoic acid
CID 82786144
N-(4-amino-1-methoxybutan-2-yl)-2-methyl-1H-imidazole-5-sulfonamide
CID 114150899
N-(4-bromo-1-methoxybutan-2-yl)-2-phenylpropane-1-sulfonamide
CID 106158426
N-(4-bromo-1-methoxybutan-2-yl)-3-methylbenzenesulfonamide
CID 106158483
N-(1-methoxy-2-methylpropan-2-yl)-1H-imidazole-5-sulfonamide
CID 115640418
N-(3-bromobutyl)-1H-imidazole-5-sulfonamide
CID 114297759

Frequently Asked Questions

What is the IUPAC name of N-(4-bromo-1-methoxybutan-2-yl)-1H-imidazole-5-sulfonamide?
The IUPAC name of N-(4-bromo-1-methoxybutan-2-yl)-1H-imidazole-5-sulfonamide (CID 106158527) is N-(4-bromo-1-methoxybutan-2-yl)-1H-imidazole-5-sulfonamide.
What is the SMILES notation for N-(4-bromo-1-methoxybutan-2-yl)-1H-imidazole-5-sulfonamide?
The canonical SMILES for N-(4-bromo-1-methoxybutan-2-yl)-1H-imidazole-5-sulfonamide is COCC(CCBr)NS(=O)(=O)c1cnc[nH]1.
What is the InChIKey of N-(4-bromo-1-methoxybutan-2-yl)-1H-imidazole-5-sulfonamide?
The InChIKey is WEPGEFUHCYITHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14BrN3O3S/c1-15-5-7(2-3-9)12-16(13,14)8-4-10-6-11-8/h4,6-7,12H,2-3,5H2,1H3,(H,10,11).
What are the key properties of N-(4-bromo-1-methoxybutan-2-yl)-1H-imidazole-5-sulfonamide?
N-(4-bromo-1-methoxybutan-2-yl)-1H-imidazole-5-sulfonamide has a molecular weight of 312.19 g/mol, XLogP of 0.49, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromo-1-methoxybutan-2-yl)-1H-imidazole-5-sulfonamide is sourced from PubChem (CID 106158527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).