N-(3-aminopropyl)-2-bromo-6-fluorobenzenesulfonamide;hydrochloride

C9H13BrClFN2O2S — CID 86780627

IUPACN-(3-aminopropyl)-2-bromo-6-fluorobenzenesulfonamide;hydrochloride
SMILESCl.NCCCNS(=O)(=O)c1c(F)cccc1Br
InChIInChI=1S/C9H12BrFN2O2S.ClH/c10-7-3-1-4-8(11)9(7)16(14,15)13-6-2-5-12;/h1,3-4,13H,2,5-6,12H2;1H
InChIKeyUNJQSQMYLNUCJP-UHFFFAOYSA-N
MW347.64 g/mol
LogP1.64
Rot. Bonds5

About N-(3-aminopropyl)-2-bromo-6-fluorobenzenesulfonamide;hydrochloride

N-(3-aminopropyl)-2-bromo-6-fluorobenzenesulfonamide;hydrochloride (PubChem CID 86780627) has the molecular formula C9H13BrClFN2O2S and a molecular weight of 347.64 g/mol. Its IUPAC name is N-(3-aminopropyl)-2-bromo-6-fluorobenzenesulfonamide;hydrochloride.

Molecular Properties

Compound NameN-(3-aminopropyl)-2-bromo-6-fluorobenzenesulfonamide;hydrochloride
PubChem CID86780627
Molecular FormulaC9H13BrClFN2O2S
Molecular Weight347.64 g/mol
Exact Mass345.96
IUPAC NameN-(3-aminopropyl)-2-bromo-6-fluorobenzenesulfonamide;hydrochloride
SMILESCl.NCCCNS(=O)(=O)c1c(F)cccc1Br
InChIInChI=1S/C9H12BrFN2O2S.ClH/c10-7-3-1-4-8(11)9(7)16(14,15)13-6-2-5-12;/h1,3-4,13H,2,5-6,12H2;1H
InChIKeyUNJQSQMYLNUCJP-UHFFFAOYSA-N
XLogP1.64
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.64
LogP ≤ 51.64
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

N-(3-aminopropyl)-3-bromo-2-fluorobenzenesulfonamide
CID 120706743
N-(2-aminoethyl)-2,6-difluorobenzenesulfonamide
CID 43603529
N-(4-aminobutyl)-2,6-dichlorobenzenesulfonamide;hydrochloride
CID 120583800
2,6-difluoro-N-(4-hydroxypentyl)benzenesulfonamide
CID 107271298
2-[(2,6-difluorophenyl)sulfonylamino]ethyl-dimethylazanium
CID 8716783
2,6-difluoro-N-[3-(propan-2-ylamino)propyl]benzenesulfonamide
CID 43606877
N-(3-aminopropyl)-4-bromo-2-fluorobenzenesulfonamide
CID 116527471
2,6-difluoro-N-(4-phenylbutyl)benzenesulfonamide
CID 3847681
2-amino-6-fluoro-N-(3-methylsulfinylpropyl)benzenesulfonamide
CID 113487178
N-(2-aminoethyl)-2-fluoro-6-nitrobenzenesulfonamide
CID 86780511
2,6-difluoro-N-(3-propoxypropyl)benzenesulfonamide
CID 3851182
N-(3-aminopropyl)-2-methyl-6-nitrobenzenesulfonamide;hydrochloride
CID 119962275

Frequently Asked Questions

What is the IUPAC name of N-(3-aminopropyl)-2-bromo-6-fluorobenzenesulfonamide;hydrochloride?
The IUPAC name of N-(3-aminopropyl)-2-bromo-6-fluorobenzenesulfonamide;hydrochloride (CID 86780627) is N-(3-aminopropyl)-2-bromo-6-fluorobenzenesulfonamide;hydrochloride.
What is the SMILES notation for N-(3-aminopropyl)-2-bromo-6-fluorobenzenesulfonamide;hydrochloride?
The canonical SMILES for N-(3-aminopropyl)-2-bromo-6-fluorobenzenesulfonamide;hydrochloride is Cl.NCCCNS(=O)(=O)c1c(F)cccc1Br.
What is the InChIKey of N-(3-aminopropyl)-2-bromo-6-fluorobenzenesulfonamide;hydrochloride?
The InChIKey is UNJQSQMYLNUCJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12BrFN2O2S.ClH/c10-7-3-1-4-8(11)9(7)16(14,15)13-6-2-5-12;/h1,3-4,13H,2,5-6,12H2;1H.
What are the key properties of N-(3-aminopropyl)-2-bromo-6-fluorobenzenesulfonamide;hydrochloride?
N-(3-aminopropyl)-2-bromo-6-fluorobenzenesulfonamide;hydrochloride has a molecular weight of 347.64 g/mol, XLogP of 1.64, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-aminopropyl)-2-bromo-6-fluorobenzenesulfonamide;hydrochloride is sourced from PubChem (CID 86780627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).