3-bromo-N-(2-piperazin-1-ylethyl)benzenesulfonamide

C12H18BrN3O2S — CID 43599810

IUPAC3-bromo-N-(2-piperazin-1-ylethyl)benzenesulfonamide
SMILESO=S(=O)(NCCN1CCNCC1)c1cccc(Br)c1
InChIInChI=1S/C12H18BrN3O2S/c13-11-2-1-3-12(10-11)19(17,18)15-6-9-16-7-4-14-5-8-16/h1-3,10,14-15H,4-9H2
InChIKeyUCNYSACERKIQMR-UHFFFAOYSA-N
MW348.27 g/mol
LogP0.63
Rot. Bonds5

About 3-bromo-N-(2-piperazin-1-ylethyl)benzenesulfonamide

3-bromo-N-(2-piperazin-1-ylethyl)benzenesulfonamide (PubChem CID 43599810) has the molecular formula C12H18BrN3O2S and a molecular weight of 348.27 g/mol. Its IUPAC name is 3-bromo-N-(2-piperazin-1-ylethyl)benzenesulfonamide.

Molecular Properties

Compound Name3-bromo-N-(2-piperazin-1-ylethyl)benzenesulfonamide
PubChem CID43599810
Molecular FormulaC12H18BrN3O2S
Molecular Weight348.27 g/mol
Exact Mass347.03
IUPAC Name3-bromo-N-(2-piperazin-1-ylethyl)benzenesulfonamide
SMILESO=S(=O)(NCCN1CCNCC1)c1cccc(Br)c1
InChIInChI=1S/C12H18BrN3O2S/c13-11-2-1-3-12(10-11)19(17,18)15-6-9-16-7-4-14-5-8-16/h1-3,10,14-15H,4-9H2
InChIKeyUCNYSACERKIQMR-UHFFFAOYSA-N
XLogP0.63
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.27
LogP ≤ 50.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-bromo-N-(2-piperidin-1-ylethyl)benzenesulfonamide
CID 47206357
3-phenyl-N-(2-piperazin-1-ylethyl)benzenesulfonamide
CID 120999788
3-bromo-4-chloro-N-(2-piperazin-1-ylethyl)benzenesulfonamide
CID 106606518
4-bromo-3-methyl-N-(2-piperazin-1-ylethyl)benzenesulfonamide
CID 43605186
4-bromo-2-chloro-N-(2-piperazin-1-ylethyl)benzenesulfonamide
CID 43599807
3-bromo-4-nitro-N-(2-piperazin-1-ylethyl)benzenesulfonamide;dihydrochloride
CID 119966169
3-chloro-4-methyl-N-(2-piperazin-1-ylethyl)benzenesulfonamide
CID 119966394
4-bromo-2-methyl-N-(2-piperazin-1-ylethyl)benzenesulfonamide;dihydrochloride
CID 120707438
3-bromo-N-[2-(1,2,3,6-tetrahydropyridin-4-yl)ethyl]benzenesulfonamide
CID 107488204
3,5-dichloro-N-(2-piperazin-1-ylethyl)benzenesulfonamide
CID 43599808
3-cyano-N-(3-piperazin-1-ylpropyl)benzenesulfonamide;dihydrochloride
CID 119994501
3-bromo-2-chloro-N-(2-piperazin-1-ylethyl)benzenesulfonamide;dihydrochloride
CID 120999791

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-(2-piperazin-1-ylethyl)benzenesulfonamide?
The IUPAC name of 3-bromo-N-(2-piperazin-1-ylethyl)benzenesulfonamide (CID 43599810) is 3-bromo-N-(2-piperazin-1-ylethyl)benzenesulfonamide.
What is the SMILES notation for 3-bromo-N-(2-piperazin-1-ylethyl)benzenesulfonamide?
The canonical SMILES for 3-bromo-N-(2-piperazin-1-ylethyl)benzenesulfonamide is O=S(=O)(NCCN1CCNCC1)c1cccc(Br)c1.
What is the InChIKey of 3-bromo-N-(2-piperazin-1-ylethyl)benzenesulfonamide?
The InChIKey is UCNYSACERKIQMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18BrN3O2S/c13-11-2-1-3-12(10-11)19(17,18)15-6-9-16-7-4-14-5-8-16/h1-3,10,14-15H,4-9H2.
What are the key properties of 3-bromo-N-(2-piperazin-1-ylethyl)benzenesulfonamide?
3-bromo-N-(2-piperazin-1-ylethyl)benzenesulfonamide has a molecular weight of 348.27 g/mol, XLogP of 0.63, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-(2-piperazin-1-ylethyl)benzenesulfonamide is sourced from PubChem (CID 43599810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).