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

C9H12BrFN2O2S — CID 120706743

IUPACN-(3-aminopropyl)-3-bromo-2-fluorobenzenesulfonamide
SMILESNCCCNS(=O)(=O)c1cccc(Br)c1F
InChIInChI=1S/C9H12BrFN2O2S/c10-7-3-1-4-8(9(7)11)16(14,15)13-6-2-5-12/h1,3-4,13H,2,5-6,12H2
InChIKeyMBJSIQNUFCROLD-UHFFFAOYSA-N
MW311.18 g/mol
LogP1.22
Rot. Bonds5

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

N-(3-aminopropyl)-3-bromo-2-fluorobenzenesulfonamide (PubChem CID 120706743) has the molecular formula C9H12BrFN2O2S and a molecular weight of 311.18 g/mol. Its IUPAC name is N-(3-aminopropyl)-3-bromo-2-fluorobenzenesulfonamide.

Molecular Properties

Compound NameN-(3-aminopropyl)-3-bromo-2-fluorobenzenesulfonamide
PubChem CID120706743
Molecular FormulaC9H12BrFN2O2S
Molecular Weight311.18 g/mol
Exact Mass309.98
IUPAC NameN-(3-aminopropyl)-3-bromo-2-fluorobenzenesulfonamide
SMILESNCCCNS(=O)(=O)c1cccc(Br)c1F
InChIInChI=1S/C9H12BrFN2O2S/c10-7-3-1-4-8(9(7)11)16(14,15)13-6-2-5-12/h1,3-4,13H,2,5-6,12H2
InChIKeyMBJSIQNUFCROLD-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-(3-aminopropyl)-2-bromo-6-fluorobenzenesulfonamide;hydrochloride
CID 86780627
N-(2-aminoethyl)-2,3-difluorobenzenesulfonamide;hydrochloride
CID 119960023
N-(3-aminopropyl)-4-bromo-2-fluorobenzenesulfonamide
CID 116527471
N-(4-aminobutyl)-2-bromo-3-methylbenzenesulfonamide;hydrochloride
CID 120583575
N-(3-aminopropyl)-2-methoxybenzenesulfonamide
CID 43605820
N-(4-aminobutyl)-5-bromo-4-fluoro-2-methylbenzenesulfonamide
CID 120713373
3-bromo-N-[(2R)-2-(ethylamino)propyl]-2-fluorobenzenesulfonamide
CID 120713919
N-(3-aminopropyl)-4-bromo-5-fluoro-2-methoxybenzenesulfonamide
CID 120706820
N-[1-(aminomethyl)cyclopentyl]-3-bromo-2-fluorobenzenesulfonamide;hydrochloride
CID 120710218
3-(3-aminopropylsulfamoyl)-4-bromobenzoic acid
CID 62272961
2,3-dibromo-N-octylbenzenesulfonamide
CID 19782260
2,3-dibromo-N-decylbenzenesulfonamide
CID 19782290

Frequently Asked Questions

What is the IUPAC name of N-(3-aminopropyl)-3-bromo-2-fluorobenzenesulfonamide?
The IUPAC name of N-(3-aminopropyl)-3-bromo-2-fluorobenzenesulfonamide (CID 120706743) is N-(3-aminopropyl)-3-bromo-2-fluorobenzenesulfonamide.
What is the SMILES notation for N-(3-aminopropyl)-3-bromo-2-fluorobenzenesulfonamide?
The canonical SMILES for N-(3-aminopropyl)-3-bromo-2-fluorobenzenesulfonamide is NCCCNS(=O)(=O)c1cccc(Br)c1F.
What is the InChIKey of N-(3-aminopropyl)-3-bromo-2-fluorobenzenesulfonamide?
The InChIKey is MBJSIQNUFCROLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12BrFN2O2S/c10-7-3-1-4-8(9(7)11)16(14,15)13-6-2-5-12/h1,3-4,13H,2,5-6,12H2.
What are the key properties of N-(3-aminopropyl)-3-bromo-2-fluorobenzenesulfonamide?
N-(3-aminopropyl)-3-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)-3-bromo-2-fluorobenzenesulfonamide is sourced from PubChem (CID 120706743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).