5-bromo-2-(3-imidazol-1-ylpropoxy)benzenesulfonyl chloride

C12H12BrClN2O3S — CID 82909606

IUPAC5-bromo-2-(3-imidazol-1-ylpropoxy)benzenesulfonyl chloride
SMILESO=S(=O)(Cl)c1cc(Br)ccc1OCCCn1ccnc1
InChIInChI=1S/C12H12BrClN2O3S/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
InChIKeyUEULDNGSEZQIMJ-UHFFFAOYSA-N
MW379.66 g/mol
LogP3.04
Rot. Bonds6

About 5-bromo-2-(3-imidazol-1-ylpropoxy)benzenesulfonyl chloride

5-bromo-2-(3-imidazol-1-ylpropoxy)benzenesulfonyl chloride (PubChem CID 82909606) has the molecular formula C12H12BrClN2O3S and a molecular weight of 379.66 g/mol. Its IUPAC name is 5-bromo-2-(3-imidazol-1-ylpropoxy)benzenesulfonyl chloride.

Molecular Properties

Compound Name5-bromo-2-(3-imidazol-1-ylpropoxy)benzenesulfonyl chloride
PubChem CID82909606
Molecular FormulaC12H12BrClN2O3S
Molecular Weight379.66 g/mol
Exact Mass377.94
IUPAC Name5-bromo-2-(3-imidazol-1-ylpropoxy)benzenesulfonyl chloride
SMILESO=S(=O)(Cl)c1cc(Br)ccc1OCCCn1ccnc1
InChIInChI=1S/C12H12BrClN2O3S/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
InChIKeyUEULDNGSEZQIMJ-UHFFFAOYSA-N
XLogP3.04
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.66
LogP ≤ 53.04
H-Bond Donors ≤ 50
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)benzenesulfonamide
CID 82914402
4-(3-imidazol-1-ylpropoxy)-3-methylbenzenesulfonyl chloride
CID 82917400
4-(2-imidazol-1-ylethoxy)-2,3-dimethylbenzenesulfonyl chloride
CID 82909719
1-[2-(4-bromo-2-propan-2-ylphenoxy)ethyl]imidazole
CID 2996043
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-(1-methylpyrazol-4-yl)ethoxy]benzenesulfonyl chloride
CID 103000419
N-[(5-bromo-2-propoxyphenyl)methyl]-3-imidazol-1-ylpropan-1-amine
CID 29224809
6-bromo-N-(3-imidazol-1-ylpropyl)quinazolin-2-amine
CID 172881986
5-bromo-2-chloro-N-(3-imidazol-1-ylpropyl)pyridine-3-sulfonamide
CID 61060719
N-[[5-bromo-2-(2-imidazol-1-ylethoxy)phenyl]methyl]cyclopropanamine
CID 60883681
1-[3-[4-[2-[3-bromo-4-(3-chloropropoxy)phenyl]propan-2-yl]phenoxy]propyl]imidazole
CID 145119577

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-(3-imidazol-1-ylpropoxy)benzenesulfonyl chloride?
The IUPAC name of 5-bromo-2-(3-imidazol-1-ylpropoxy)benzenesulfonyl chloride (CID 82909606) is 5-bromo-2-(3-imidazol-1-ylpropoxy)benzenesulfonyl chloride.
What is the SMILES notation for 5-bromo-2-(3-imidazol-1-ylpropoxy)benzenesulfonyl chloride?
The canonical SMILES for 5-bromo-2-(3-imidazol-1-ylpropoxy)benzenesulfonyl chloride is O=S(=O)(Cl)c1cc(Br)ccc1OCCCn1ccnc1.
What is the InChIKey of 5-bromo-2-(3-imidazol-1-ylpropoxy)benzenesulfonyl chloride?
The InChIKey is UEULDNGSEZQIMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BrClN2O3S/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.
What are the key properties of 5-bromo-2-(3-imidazol-1-ylpropoxy)benzenesulfonyl chloride?
5-bromo-2-(3-imidazol-1-ylpropoxy)benzenesulfonyl chloride has a molecular weight of 379.66 g/mol, XLogP of 3.04, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-(3-imidazol-1-ylpropoxy)benzenesulfonyl chloride is sourced from PubChem (CID 82909606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).