3-bromo-4-chloro-N-[3-(1H-imidazol-2-yl)propyl]benzenesulfonamide

C12H13BrClN3O2S — CID 106606470

IUPAC3-bromo-4-chloro-N-[3-(1H-imidazol-2-yl)propyl]benzenesulfonamide
SMILESO=S(=O)(NCCCc1ncc[nH]1)c1ccc(Cl)c(Br)c1
InChIInChI=1S/C12H13BrClN3O2S/c13-10-8-9(3-4-11(10)14)20(18,19)17-5-1-2-12-15-6-7-16-12/h3-4,6-8,17H,1-2,5H2,(H,15,16)
InChIKeyXTKIHCNUJGCSFG-UHFFFAOYSA-N
MW378.68 g/mol
LogP2.74
Rot. Bonds6

About 3-bromo-4-chloro-N-[3-(1H-imidazol-2-yl)propyl]benzenesulfonamide

3-bromo-4-chloro-N-[3-(1H-imidazol-2-yl)propyl]benzenesulfonamide (PubChem CID 106606470) has the molecular formula C12H13BrClN3O2S and a molecular weight of 378.68 g/mol. Its IUPAC name is 3-bromo-4-chloro-N-[3-(1H-imidazol-2-yl)propyl]benzenesulfonamide.

Molecular Properties

Compound Name3-bromo-4-chloro-N-[3-(1H-imidazol-2-yl)propyl]benzenesulfonamide
PubChem CID106606470
Molecular FormulaC12H13BrClN3O2S
Molecular Weight378.68 g/mol
Exact Mass376.96
IUPAC Name3-bromo-4-chloro-N-[3-(1H-imidazol-2-yl)propyl]benzenesulfonamide
SMILESO=S(=O)(NCCCc1ncc[nH]1)c1ccc(Cl)c(Br)c1
InChIInChI=1S/C12H13BrClN3O2S/c13-10-8-9(3-4-11(10)14)20(18,19)17-5-1-2-12-15-6-7-16-12/h3-4,6-8,17H,1-2,5H2,(H,15,16)
InChIKeyXTKIHCNUJGCSFG-UHFFFAOYSA-N
XLogP2.74
TPSA74.85 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.68
LogP ≤ 52.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-bromo-N-(5-bromopentyl)-4-chlorobenzenesulfonamide
CID 107323027
5-(aminomethyl)-N-[3-(1H-imidazol-2-yl)propyl]-1H-pyrrole-3-sulfonamide
CID 106081668
3-bromo-4-chloro-N-[2-(diethylamino)ethyl]benzenesulfonamide
CID 106545043
4-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[3-(1H-imidazol-2-yl)propyl]-3-methylbenzenesulfonamide
CID 171389298
3-bromo-4-chloro-N-(7-methyloctyl)benzenesulfonamide
CID 106612008
3-bromo-4-chloro-N-[2-(1,2,4-oxadiazol-3-yl)ethyl]benzenesulfonamide
CID 106407015
3-bromo-4-chloro-N-(3-piperidin-1-ylpropyl)benzenesulfonamide
CID 106611329
6-(aminomethyl)-N-[2-(1H-imidazol-2-yl)ethyl]pyridine-3-sulfonamide
CID 114613759
3-bromo-4-chloro-N-(3-cyclopentylpropyl)benzenesulfonamide
CID 106012518
3-bromo-4-chloro-N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]benzenesulfonamide
CID 106612272
3-[(3-bromo-4-chlorophenyl)sulfonylamino]propanoic acid
CID 106605107
3-hydrazinyl-N-[3-(1H-imidazol-2-yl)propyl]pyridine-2-sulfonamide
CID 103302080

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-chloro-N-[3-(1H-imidazol-2-yl)propyl]benzenesulfonamide?
The IUPAC name of 3-bromo-4-chloro-N-[3-(1H-imidazol-2-yl)propyl]benzenesulfonamide (CID 106606470) is 3-bromo-4-chloro-N-[3-(1H-imidazol-2-yl)propyl]benzenesulfonamide.
What is the SMILES notation for 3-bromo-4-chloro-N-[3-(1H-imidazol-2-yl)propyl]benzenesulfonamide?
The canonical SMILES for 3-bromo-4-chloro-N-[3-(1H-imidazol-2-yl)propyl]benzenesulfonamide is O=S(=O)(NCCCc1ncc[nH]1)c1ccc(Cl)c(Br)c1.
What is the InChIKey of 3-bromo-4-chloro-N-[3-(1H-imidazol-2-yl)propyl]benzenesulfonamide?
The InChIKey is XTKIHCNUJGCSFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrClN3O2S/c13-10-8-9(3-4-11(10)14)20(18,19)17-5-1-2-12-15-6-7-16-12/h3-4,6-8,17H,1-2,5H2,(H,15,16).
What are the key properties of 3-bromo-4-chloro-N-[3-(1H-imidazol-2-yl)propyl]benzenesulfonamide?
3-bromo-4-chloro-N-[3-(1H-imidazol-2-yl)propyl]benzenesulfonamide has a molecular weight of 378.68 g/mol, XLogP of 2.74, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-chloro-N-[3-(1H-imidazol-2-yl)propyl]benzenesulfonamide is sourced from PubChem (CID 106606470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).