N-(3-aminopropyl)-4-bromo-2-fluorobenzenesulfonamide

C9H12BrFN2O2S — CID 116527471

IUPACN-(3-aminopropyl)-4-bromo-2-fluorobenzenesulfonamide
SMILESNCCCNS(=O)(=O)c1ccc(Br)cc1F
InChIInChI=1S/C9H12BrFN2O2S/c10-7-2-3-9(8(11)6-7)16(14,15)13-5-1-4-12/h2-3,6,13H,1,4-5,12H2
InChIKeyKJGFDOZNQQFJLD-UHFFFAOYSA-N
MW311.18 g/mol
LogP1.22
Rot. Bonds5

About N-(3-aminopropyl)-4-bromo-2-fluorobenzenesulfonamide

N-(3-aminopropyl)-4-bromo-2-fluorobenzenesulfonamide (PubChem CID 116527471) has the molecular formula C9H12BrFN2O2S and a molecular weight of 311.18 g/mol. Its IUPAC name is N-(3-aminopropyl)-4-bromo-2-fluorobenzenesulfonamide.

Molecular Properties

Compound NameN-(3-aminopropyl)-4-bromo-2-fluorobenzenesulfonamide
PubChem CID116527471
Molecular FormulaC9H12BrFN2O2S
Molecular Weight311.18 g/mol
Exact Mass309.98
IUPAC NameN-(3-aminopropyl)-4-bromo-2-fluorobenzenesulfonamide
SMILESNCCCNS(=O)(=O)c1ccc(Br)cc1F
InChIInChI=1S/C9H12BrFN2O2S/c10-7-2-3-9(8(11)6-7)16(14,15)13-5-1-4-12/h2-3,6,13H,1,4-5,12H2
InChIKeyKJGFDOZNQQFJLD-UHFFFAOYSA-N
XLogP1.22
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.18
LogP ≤ 51.22
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-(2-aminoethyl)-4-bromo-2-fluorobenzenesulfonamide
CID 116527470
N-(2-aminoethyl)-4-bromo-2-fluorobenzenesulfonamide;hydrochloride
CID 120706203
4-bromo-2-fluoro-N-[3-(methylamino)propyl]benzenesulfonamide;hydrochloride
CID 120707308
4-bromo-2-fluoro-N-propylbenzenesulfonamide
CID 116527446
N-(3-aminopropyl)-4-bromo-2-methylbenzenesulfonamide;hydrochloride
CID 120706697
4-bromo-N-[2-(dimethylamino)ethyl]-2-fluorobenzenesulfonamide
CID 86796943
3-[(4-bromo-2-fluorophenyl)sulfonylamino]propanethioamide
CID 116527556
4-bromo-2-fluoro-N-(5-methylsulfanylpentyl)benzenesulfonamide
CID 104922244
4-bromo-2-fluoro-N-(2-methylsulfonylethyl)benzenesulfonamide
CID 116528194
2-[(4-bromo-2-fluorophenyl)sulfonylamino]ethanesulfonyl chloride
CID 116530088
N-(3-aminopropyl)-5-bromo-2-chlorobenzenesulfonamide
CID 119962290
4-bromo-N-[3-(2-chloroethoxy)propyl]-2-fluorobenzenesulfonamide
CID 114171196

Frequently Asked Questions

What is the IUPAC name of N-(3-aminopropyl)-4-bromo-2-fluorobenzenesulfonamide?
The IUPAC name of N-(3-aminopropyl)-4-bromo-2-fluorobenzenesulfonamide (CID 116527471) is N-(3-aminopropyl)-4-bromo-2-fluorobenzenesulfonamide.
What is the SMILES notation for N-(3-aminopropyl)-4-bromo-2-fluorobenzenesulfonamide?
The canonical SMILES for N-(3-aminopropyl)-4-bromo-2-fluorobenzenesulfonamide is NCCCNS(=O)(=O)c1ccc(Br)cc1F.
What is the InChIKey of N-(3-aminopropyl)-4-bromo-2-fluorobenzenesulfonamide?
The InChIKey is KJGFDOZNQQFJLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12BrFN2O2S/c10-7-2-3-9(8(11)6-7)16(14,15)13-5-1-4-12/h2-3,6,13H,1,4-5,12H2.
What are the key properties of N-(3-aminopropyl)-4-bromo-2-fluorobenzenesulfonamide?
N-(3-aminopropyl)-4-bromo-2-fluorobenzenesulfonamide has a molecular weight of 311.18 g/mol, XLogP of 1.22, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-aminopropyl)-4-bromo-2-fluorobenzenesulfonamide is sourced from PubChem (CID 116527471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).