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

C13H19BrFN3O2S — CID 60824052

IUPAC2-bromo-4-fluoro-N-(3-piperazin-1-ylpropyl)benzenesulfonamide
SMILESO=S(=O)(NCCCN1CCNCC1)c1ccc(F)cc1Br
InChIInChI=1S/C13H19BrFN3O2S/c14-12-10-11(15)2-3-13(12)21(19,20)17-4-1-7-18-8-5-16-6-9-18/h2-3,10,16-17H,1,4-9H2
InChIKeyUVIUPHDBCWJWNE-UHFFFAOYSA-N
MW380.28 g/mol
LogP1.16
Rot. Bonds6

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

2-bromo-4-fluoro-N-(3-piperazin-1-ylpropyl)benzenesulfonamide (PubChem CID 60824052) has the molecular formula C13H19BrFN3O2S and a molecular weight of 380.28 g/mol. Its IUPAC name is 2-bromo-4-fluoro-N-(3-piperazin-1-ylpropyl)benzenesulfonamide.

Molecular Properties

Compound Name2-bromo-4-fluoro-N-(3-piperazin-1-ylpropyl)benzenesulfonamide
PubChem CID60824052
Molecular FormulaC13H19BrFN3O2S
Molecular Weight380.28 g/mol
Exact Mass379.04
IUPAC Name2-bromo-4-fluoro-N-(3-piperazin-1-ylpropyl)benzenesulfonamide
SMILESO=S(=O)(NCCCN1CCNCC1)c1ccc(F)cc1Br
InChIInChI=1S/C13H19BrFN3O2S/c14-12-10-11(15)2-3-13(12)21(19,20)17-4-1-7-18-8-5-16-6-9-18/h2-3,10,16-17H,1,4-9H2
InChIKeyUVIUPHDBCWJWNE-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-fluoro-N-(3-piperazin-1-ylpropyl)benzenesulfonamide
CID 116527840
2-bromo-4-fluoro-N-[3-(4-phenylpiperazin-1-yl)propyl]benzenesulfonamide
CID 60530910
2-bromo-4-fluoro-N-(2-morpholin-4-ylethyl)benzenesulfonamide
CID 60822981
2-chloro-4-fluoro-N-(2-piperazin-1-ylethyl)benzenesulfonamide;dihydrochloride
CID 119966552
4-bromo-2-methyl-N-(3-piperazin-1-ylpropyl)benzenesulfonamide;dihydrochloride
CID 120706365
2-chloro-5-fluoro-N-(2-piperazin-1-ylethyl)benzenesulfonamide
CID 115752213
2-bromo-4-fluoro-N-pentylbenzenesulfonamide
CID 47257446
4-fluoro-2,6-dimethyl-N-(3-piperazin-1-ylpropyl)benzenesulfonamide
CID 120706430
2-bromo-5-methoxy-N-(3-piperazin-1-ylpropyl)benzenesulfonamide;dihydrochloride
CID 119994618
2-bromo-4-methyl-N-(3-piperidin-1-ylpropyl)benzenesulfonamide
CID 60731580
2-bromo-4-fluoro-N-(2-hydroxyethyl)benzenesulfonamide
CID 60823428
2-bromo-N-[2-(cyclopropylamino)ethyl]-4-fluorobenzenesulfonamide
CID 55101027

Frequently Asked Questions

What is the IUPAC name of 2-bromo-4-fluoro-N-(3-piperazin-1-ylpropyl)benzenesulfonamide?
The IUPAC name of 2-bromo-4-fluoro-N-(3-piperazin-1-ylpropyl)benzenesulfonamide (CID 60824052) is 2-bromo-4-fluoro-N-(3-piperazin-1-ylpropyl)benzenesulfonamide.
What is the SMILES notation for 2-bromo-4-fluoro-N-(3-piperazin-1-ylpropyl)benzenesulfonamide?
The canonical SMILES for 2-bromo-4-fluoro-N-(3-piperazin-1-ylpropyl)benzenesulfonamide is O=S(=O)(NCCCN1CCNCC1)c1ccc(F)cc1Br.
What is the InChIKey of 2-bromo-4-fluoro-N-(3-piperazin-1-ylpropyl)benzenesulfonamide?
The InChIKey is UVIUPHDBCWJWNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19BrFN3O2S/c14-12-10-11(15)2-3-13(12)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 2-bromo-4-fluoro-N-(3-piperazin-1-ylpropyl)benzenesulfonamide?
2-bromo-4-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 2-bromo-4-fluoro-N-(3-piperazin-1-ylpropyl)benzenesulfonamide is sourced from PubChem (CID 60824052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).