N-[(3-aminophenyl)methyl]-4-bromo-2-fluorobenzenesulfonamide

C13H12BrFN2O2S — CID 116527253

IUPACN-[(3-aminophenyl)methyl]-4-bromo-2-fluorobenzenesulfonamide
SMILESNc1cccc(CNS(=O)(=O)c2ccc(Br)cc2F)c1
InChIInChI=1S/C13H12BrFN2O2S/c14-10-4-5-13(12(15)7-10)20(18,19)17-8-9-2-1-3-11(16)6-9/h1-7,17H,8,16H2
InChIKeyQAEUSLUMYUZEPQ-UHFFFAOYSA-N
MW359.22 g/mol
LogP2.65
Rot. Bonds4

About N-[(3-aminophenyl)methyl]-4-bromo-2-fluorobenzenesulfonamide

N-[(3-aminophenyl)methyl]-4-bromo-2-fluorobenzenesulfonamide (PubChem CID 116527253) has the molecular formula C13H12BrFN2O2S and a molecular weight of 359.22 g/mol. Its IUPAC name is N-[(3-aminophenyl)methyl]-4-bromo-2-fluorobenzenesulfonamide.

Molecular Properties

Compound NameN-[(3-aminophenyl)methyl]-4-bromo-2-fluorobenzenesulfonamide
PubChem CID116527253
Molecular FormulaC13H12BrFN2O2S
Molecular Weight359.22 g/mol
Exact Mass357.98
IUPAC NameN-[(3-aminophenyl)methyl]-4-bromo-2-fluorobenzenesulfonamide
SMILESNc1cccc(CNS(=O)(=O)c2ccc(Br)cc2F)c1
InChIInChI=1S/C13H12BrFN2O2S/c14-10-4-5-13(12(15)7-10)20(18,19)17-8-9-2-1-3-11(16)6-9/h1-7,17H,8,16H2
InChIKeyQAEUSLUMYUZEPQ-UHFFFAOYSA-N
XLogP2.65
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.22
LogP ≤ 52.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-amino-N-[(3-bromophenyl)methyl]-2-methylbenzenesulfonamide
CID 61400770
N-[(3-amino-2-methylphenyl)methyl]-4-bromo-2-fluorobenzenesulfonamide
CID 103110634
N-(2-aminoethyl)-4-bromo-2-fluorobenzenesulfonamide
CID 116527470
4-bromo-2-fluoro-N-(2-phenylethyl)benzenesulfonamide
CID 53364689
N-[(3-aminophenyl)methyl]-2-chloro-5-fluorobenzenesulfonamide
CID 75509038
2-amino-N-[(3-bromophenyl)methyl]-5-fluorobenzenesulfonamide
CID 61400854
4-bromo-N-[(4-cyanophenyl)methyl]-2-fluorobenzenesulfonamide
CID 116527503
N-(2-aminoethyl)-4-bromo-2-fluorobenzenesulfonamide;hydrochloride
CID 120706203
4-bromo-N-ethyl-2-fluorobenzenesulfonamide
CID 116527445
N-[(3-aminophenyl)methyl]-2-chlorobenzenesulfonamide
CID 43593530
N-(3-aminopropyl)-4-bromo-2-fluorobenzenesulfonamide
CID 116527471
5-amino-N-[(3-chlorophenyl)methyl]-2,4-difluorobenzenesulfonamide
CID 61109676

Frequently Asked Questions

What is the IUPAC name of N-[(3-aminophenyl)methyl]-4-bromo-2-fluorobenzenesulfonamide?
The IUPAC name of N-[(3-aminophenyl)methyl]-4-bromo-2-fluorobenzenesulfonamide (CID 116527253) is N-[(3-aminophenyl)methyl]-4-bromo-2-fluorobenzenesulfonamide.
What is the SMILES notation for N-[(3-aminophenyl)methyl]-4-bromo-2-fluorobenzenesulfonamide?
The canonical SMILES for N-[(3-aminophenyl)methyl]-4-bromo-2-fluorobenzenesulfonamide is Nc1cccc(CNS(=O)(=O)c2ccc(Br)cc2F)c1.
What is the InChIKey of N-[(3-aminophenyl)methyl]-4-bromo-2-fluorobenzenesulfonamide?
The InChIKey is QAEUSLUMYUZEPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12BrFN2O2S/c14-10-4-5-13(12(15)7-10)20(18,19)17-8-9-2-1-3-11(16)6-9/h1-7,17H,8,16H2.
What are the key properties of N-[(3-aminophenyl)methyl]-4-bromo-2-fluorobenzenesulfonamide?
N-[(3-aminophenyl)methyl]-4-bromo-2-fluorobenzenesulfonamide has a molecular weight of 359.22 g/mol, XLogP of 2.65, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-aminophenyl)methyl]-4-bromo-2-fluorobenzenesulfonamide is sourced from PubChem (CID 116527253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).