5-bromo-2-(3-imidazol-1-ylpropoxy)benzenesulfonamide

C12H14BrN3O3S — CID 82914402

IUPAC5-bromo-2-(3-imidazol-1-ylpropoxy)benzenesulfonamide
SMILESNS(=O)(=O)c1cc(Br)ccc1OCCCn1ccnc1
InChIInChI=1S/C12H14BrN3O3S/c13-10-2-3-11(12(8-10)20(14,17)18)19-7-1-5-16-6-4-15-9-16/h2-4,6,8-9H,1,5,7H2,(H2,14,17,18)
InChIKeyVAKYLYFTHVLWQB-UHFFFAOYSA-N
MW360.23 g/mol
LogP1.76
Rot. Bonds6

About 5-bromo-2-(3-imidazol-1-ylpropoxy)benzenesulfonamide

5-bromo-2-(3-imidazol-1-ylpropoxy)benzenesulfonamide (PubChem CID 82914402) has the molecular formula C12H14BrN3O3S and a molecular weight of 360.23 g/mol. Its IUPAC name is 5-bromo-2-(3-imidazol-1-ylpropoxy)benzenesulfonamide.

Molecular Properties

Compound Name5-bromo-2-(3-imidazol-1-ylpropoxy)benzenesulfonamide
PubChem CID82914402
Molecular FormulaC12H14BrN3O3S
Molecular Weight360.23 g/mol
Exact Mass358.99
IUPAC Name5-bromo-2-(3-imidazol-1-ylpropoxy)benzenesulfonamide
SMILESNS(=O)(=O)c1cc(Br)ccc1OCCCn1ccnc1
InChIInChI=1S/C12H14BrN3O3S/c13-10-2-3-11(12(8-10)20(14,17)18)19-7-1-5-16-6-4-15-9-16/h2-4,6,8-9H,1,5,7H2,(H2,14,17,18)
InChIKeyVAKYLYFTHVLWQB-UHFFFAOYSA-N
XLogP1.76
TPSA87.21 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.23
LogP ≤ 51.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-bromo-2-(3-imidazol-1-ylpropoxy)benzenesulfonyl chloride
CID 82909606
5-bromo-2-(3-fluoropropoxy)benzenesulfonamide
CID 81113386
5-bromo-2-(2-imidazol-1-ylethoxy)-3-methylbenzenesulfonamide
CID 82914576
5-bromo-2-(2-imidazol-1-ylethoxy)benzoic acid
CID 28981316
(1R)-1-[4-bromo-2-(3-imidazol-1-ylpropoxy)phenyl]ethanol
CID 102948559
5-bromo-2-[2-(2-oxoimidazolidin-1-yl)ethoxy]benzenesulfonamide
CID 62103329
5-bromo-2-[2-[(2-methylpropan-2-yl)oxy]ethoxy]benzenesulfonamide
CID 112590347
5-bromo-2-but-3-ynoxybenzenesulfonamide
CID 82915032
1-[2-(4-bromo-2-propan-2-ylphenoxy)ethyl]imidazole
CID 2996043
3-chloro-4-(2-imidazol-1-ylethoxy)benzenesulfonamide
CID 82921140
N-[(5-bromo-2-propoxyphenyl)methyl]-3-imidazol-1-ylpropan-1-amine
CID 29224809
4-(3-imidazol-1-ylpropoxy)-3-methylbenzenesulfonyl chloride
CID 82917400

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-(3-imidazol-1-ylpropoxy)benzenesulfonamide?
The IUPAC name of 5-bromo-2-(3-imidazol-1-ylpropoxy)benzenesulfonamide (CID 82914402) is 5-bromo-2-(3-imidazol-1-ylpropoxy)benzenesulfonamide.
What is the SMILES notation for 5-bromo-2-(3-imidazol-1-ylpropoxy)benzenesulfonamide?
The canonical SMILES for 5-bromo-2-(3-imidazol-1-ylpropoxy)benzenesulfonamide is NS(=O)(=O)c1cc(Br)ccc1OCCCn1ccnc1.
What is the InChIKey of 5-bromo-2-(3-imidazol-1-ylpropoxy)benzenesulfonamide?
The InChIKey is VAKYLYFTHVLWQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrN3O3S/c13-10-2-3-11(12(8-10)20(14,17)18)19-7-1-5-16-6-4-15-9-16/h2-4,6,8-9H,1,5,7H2,(H2,14,17,18).
What are the key properties of 5-bromo-2-(3-imidazol-1-ylpropoxy)benzenesulfonamide?
5-bromo-2-(3-imidazol-1-ylpropoxy)benzenesulfonamide has a molecular weight of 360.23 g/mol, XLogP of 1.76, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-(3-imidazol-1-ylpropoxy)benzenesulfonamide is sourced from PubChem (CID 82914402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).