3-bromo-4-chloro-N-(2-piperazin-1-ylethyl)benzenesulfonamide

C12H17BrClN3O2S — CID 106606518

IUPAC3-bromo-4-chloro-N-(2-piperazin-1-ylethyl)benzenesulfonamide
SMILESO=S(=O)(NCCN1CCNCC1)c1ccc(Cl)c(Br)c1
InChIInChI=1S/C12H17BrClN3O2S/c13-11-9-10(1-2-12(11)14)20(18,19)16-5-8-17-6-3-15-4-7-17/h1-2,9,15-16H,3-8H2
InChIKeyCCICGWOBXKMBKW-UHFFFAOYSA-N
MW382.71 g/mol
LogP1.29
Rot. Bonds5

About 3-bromo-4-chloro-N-(2-piperazin-1-ylethyl)benzenesulfonamide

3-bromo-4-chloro-N-(2-piperazin-1-ylethyl)benzenesulfonamide (PubChem CID 106606518) has the molecular formula C12H17BrClN3O2S and a molecular weight of 382.71 g/mol. Its IUPAC name is 3-bromo-4-chloro-N-(2-piperazin-1-ylethyl)benzenesulfonamide.

Molecular Properties

Compound Name3-bromo-4-chloro-N-(2-piperazin-1-ylethyl)benzenesulfonamide
PubChem CID106606518
Molecular FormulaC12H17BrClN3O2S
Molecular Weight382.71 g/mol
Exact Mass380.99
IUPAC Name3-bromo-4-chloro-N-(2-piperazin-1-ylethyl)benzenesulfonamide
SMILESO=S(=O)(NCCN1CCNCC1)c1ccc(Cl)c(Br)c1
InChIInChI=1S/C12H17BrClN3O2S/c13-11-9-10(1-2-12(11)14)20(18,19)16-5-8-17-6-3-15-4-7-17/h1-2,9,15-16H,3-8H2
InChIKeyCCICGWOBXKMBKW-UHFFFAOYSA-N
XLogP1.29
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.71
LogP ≤ 51.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-chloro-4-methyl-N-(2-piperazin-1-ylethyl)benzenesulfonamide
CID 119966394
4-bromo-3-methyl-N-(2-piperazin-1-ylethyl)benzenesulfonamide
CID 43605186
3-bromo-4-nitro-N-(2-piperazin-1-ylethyl)benzenesulfonamide;dihydrochloride
CID 119966169
3-bromo-N-(2-piperazin-1-ylethyl)benzenesulfonamide
CID 43599810
3-bromo-4-chloro-N-(3-piperidin-1-ylpropyl)benzenesulfonamide
CID 106611329
3,5-dichloro-N-(2-piperazin-1-ylethyl)benzenesulfonamide
CID 43599808
4-bromo-2-chloro-N-(2-piperazin-1-ylethyl)benzenesulfonamide
CID 43599807
2-chloro-5-fluoro-N-(2-piperazin-1-ylethyl)benzenesulfonamide
CID 115752213
3-bromo-2-chloro-N-(2-piperazin-1-ylethyl)benzenesulfonamide;dihydrochloride
CID 120999791
4-chloro-N-(3-piperazin-1-ylpropyl)benzenesulfonamide
CID 43443247
3-phenyl-N-(2-piperazin-1-ylethyl)benzenesulfonamide
CID 120999788
2,6-dichloro-4-fluoro-N-(2-piperazin-1-ylethyl)benzenesulfonamide;dihydrochloride
CID 120999799

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-chloro-N-(2-piperazin-1-ylethyl)benzenesulfonamide?
The IUPAC name of 3-bromo-4-chloro-N-(2-piperazin-1-ylethyl)benzenesulfonamide (CID 106606518) is 3-bromo-4-chloro-N-(2-piperazin-1-ylethyl)benzenesulfonamide.
What is the SMILES notation for 3-bromo-4-chloro-N-(2-piperazin-1-ylethyl)benzenesulfonamide?
The canonical SMILES for 3-bromo-4-chloro-N-(2-piperazin-1-ylethyl)benzenesulfonamide is O=S(=O)(NCCN1CCNCC1)c1ccc(Cl)c(Br)c1.
What is the InChIKey of 3-bromo-4-chloro-N-(2-piperazin-1-ylethyl)benzenesulfonamide?
The InChIKey is CCICGWOBXKMBKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17BrClN3O2S/c13-11-9-10(1-2-12(11)14)20(18,19)16-5-8-17-6-3-15-4-7-17/h1-2,9,15-16H,3-8H2.
What are the key properties of 3-bromo-4-chloro-N-(2-piperazin-1-ylethyl)benzenesulfonamide?
3-bromo-4-chloro-N-(2-piperazin-1-ylethyl)benzenesulfonamide has a molecular weight of 382.71 g/mol, XLogP of 1.29, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-chloro-N-(2-piperazin-1-ylethyl)benzenesulfonamide is sourced from PubChem (CID 106606518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).