4-bromo-2-fluoro-N-(3-piperazin-1-ylpropyl)benzenesulfonamide

C13H19BrFN3O2S — CID 116527840

IUPAC4-bromo-2-fluoro-N-(3-piperazin-1-ylpropyl)benzenesulfonamide
SMILESO=S(=O)(NCCCN1CCNCC1)c1ccc(Br)cc1F
InChIInChI=1S/C13H19BrFN3O2S/c14-11-2-3-13(12(15)10-11)21(19,20)17-4-1-7-18-8-5-16-6-9-18/h2-3,10,16-17H,1,4-9H2
InChIKeyYPRAQPMXDPWBMM-UHFFFAOYSA-N
MW380.28 g/mol
LogP1.16
Rot. Bonds6

About 4-bromo-2-fluoro-N-(3-piperazin-1-ylpropyl)benzenesulfonamide

4-bromo-2-fluoro-N-(3-piperazin-1-ylpropyl)benzenesulfonamide (PubChem CID 116527840) has the molecular formula C13H19BrFN3O2S and a molecular weight of 380.28 g/mol. Its IUPAC name is 4-bromo-2-fluoro-N-(3-piperazin-1-ylpropyl)benzenesulfonamide.

Molecular Properties

Compound Name4-bromo-2-fluoro-N-(3-piperazin-1-ylpropyl)benzenesulfonamide
PubChem CID116527840
Molecular FormulaC13H19BrFN3O2S
Molecular Weight380.28 g/mol
Exact Mass379.04
IUPAC Name4-bromo-2-fluoro-N-(3-piperazin-1-ylpropyl)benzenesulfonamide
SMILESO=S(=O)(NCCCN1CCNCC1)c1ccc(Br)cc1F
InChIInChI=1S/C13H19BrFN3O2S/c14-11-2-3-13(12(15)10-11)21(19,20)17-4-1-7-18-8-5-16-6-9-18/h2-3,10,16-17H,1,4-9H2
InChIKeyYPRAQPMXDPWBMM-UHFFFAOYSA-N
XLogP1.16
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.28
LogP ≤ 51.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-bromo-2-methyl-N-(3-piperazin-1-ylpropyl)benzenesulfonamide;dihydrochloride
CID 120706365
2-bromo-4-fluoro-N-(3-piperazin-1-ylpropyl)benzenesulfonamide
CID 60824052
4-bromo-2-chloro-N-(2-piperazin-1-ylethyl)benzenesulfonamide
CID 43599807
4-bromo-2-methyl-N-(2-piperazin-1-ylethyl)benzenesulfonamide;dihydrochloride
CID 120707438
5-bromo-2-fluoro-N-(3-piperidin-1-ylpropyl)benzenesulfonamide
CID 60609677
N-(3-aminopropyl)-4-bromo-2-fluorobenzenesulfonamide
CID 116527471
4-chloro-2-methyl-N-(3-piperazin-1-ylpropyl)benzenesulfonamide;dihydrochloride
CID 119994425
N-(2-aminoethyl)-4-bromo-2-fluorobenzenesulfonamide
CID 116527470
3-fluoro-4-methyl-N-(3-piperazin-1-ylpropyl)benzenesulfonamide
CID 43607069
4-bromo-2-fluoro-N-[3-(methylamino)propyl]benzenesulfonamide;hydrochloride
CID 120707308
N-(2-aminoethyl)-4-bromo-2-fluorobenzenesulfonamide;hydrochloride
CID 120706203
4-bromo-2-fluoro-N-propylbenzenesulfonamide
CID 116527446

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-fluoro-N-(3-piperazin-1-ylpropyl)benzenesulfonamide?
The IUPAC name of 4-bromo-2-fluoro-N-(3-piperazin-1-ylpropyl)benzenesulfonamide (CID 116527840) is 4-bromo-2-fluoro-N-(3-piperazin-1-ylpropyl)benzenesulfonamide.
What is the SMILES notation for 4-bromo-2-fluoro-N-(3-piperazin-1-ylpropyl)benzenesulfonamide?
The canonical SMILES for 4-bromo-2-fluoro-N-(3-piperazin-1-ylpropyl)benzenesulfonamide is O=S(=O)(NCCCN1CCNCC1)c1ccc(Br)cc1F.
What is the InChIKey of 4-bromo-2-fluoro-N-(3-piperazin-1-ylpropyl)benzenesulfonamide?
The InChIKey is YPRAQPMXDPWBMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19BrFN3O2S/c14-11-2-3-13(12(15)10-11)21(19,20)17-4-1-7-18-8-5-16-6-9-18/h2-3,10,16-17H,1,4-9H2.
What are the key properties of 4-bromo-2-fluoro-N-(3-piperazin-1-ylpropyl)benzenesulfonamide?
4-bromo-2-fluoro-N-(3-piperazin-1-ylpropyl)benzenesulfonamide has a molecular weight of 380.28 g/mol, XLogP of 1.16, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-fluoro-N-(3-piperazin-1-ylpropyl)benzenesulfonamide is sourced from PubChem (CID 116527840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).