3-[(4-bromo-2-fluorophenyl)methylamino]benzenesulfonamide

C13H12BrFN2O2S — CID 43364565

IUPAC3-[(4-bromo-2-fluorophenyl)methylamino]benzenesulfonamide
SMILESNS(=O)(=O)c1cccc(NCc2ccc(Br)cc2F)c1
InChIInChI=1S/C13H12BrFN2O2S/c14-10-5-4-9(13(15)6-10)8-17-11-2-1-3-12(7-11)20(16,18)19/h1-7,17H,8H2,(H2,16,18,19)
InChIKeyFSMZZIKSCKTHPL-UHFFFAOYSA-N
MW359.22 g/mol
LogP2.85
Rot. Bonds4

About 3-[(4-bromo-2-fluorophenyl)methylamino]benzenesulfonamide

3-[(4-bromo-2-fluorophenyl)methylamino]benzenesulfonamide (PubChem CID 43364565) has the molecular formula C13H12BrFN2O2S and a molecular weight of 359.22 g/mol. Its IUPAC name is 3-[(4-bromo-2-fluorophenyl)methylamino]benzenesulfonamide.

Molecular Properties

Compound Name3-[(4-bromo-2-fluorophenyl)methylamino]benzenesulfonamide
PubChem CID43364565
Molecular FormulaC13H12BrFN2O2S
Molecular Weight359.22 g/mol
Exact Mass357.98
IUPAC Name3-[(4-bromo-2-fluorophenyl)methylamino]benzenesulfonamide
SMILESNS(=O)(=O)c1cccc(NCc2ccc(Br)cc2F)c1
InChIInChI=1S/C13H12BrFN2O2S/c14-10-5-4-9(13(15)6-10)8-17-11-2-1-3-12(7-11)20(16,18)19/h1-7,17H,8H2,(H2,16,18,19)
InChIKeyFSMZZIKSCKTHPL-UHFFFAOYSA-N
XLogP2.85
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 ≤ 52.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 3-[(4-bromo-2-fluorophenyl)methylamino]benzenesulfonamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[(2-bromo-5-fluorophenyl)methylamino]benzenesulfonamide
CID 103579679
3-[(2,3,4-trihydroxyphenyl)methylamino]benzenesulfonamide
CID 107730329
N-[(4-bromo-2-fluorophenyl)methyl]-4-ethylsulfonylaniline
CID 43234278
4-[(4-bromo-2-fluorophenyl)methylamino]benzamide
CID 43242985
N-[(4-bromo-2-fluorophenyl)methyl]-2,6-difluoroaniline
CID 43093210
3-[(4-bromo-2-fluorophenyl)methylamino]-N-ethylbenzamide
CID 43231490
3-[(3-chloro-2-hydroxyphenyl)methylamino]benzenesulfonamide
CID 115950963
N-[(4-bromo-2-fluorophenyl)methyl]-4-fluoro-3-methylaniline
CID 55194295
3-N-[(5-bromo-2-fluorophenyl)methyl]benzene-1,3-diamine
CID 61299854
N-[(4-bromo-2-fluorophenyl)methyl]-3-(1H-pyrazol-5-yl)aniline
CID 43745387
N-[(4-bromo-2-fluorophenyl)methyl]-3-butan-2-yloxyaniline
CID 63477988
4-amino-3-[(5-bromo-2-fluorophenyl)methylamino]benzenesulfonamide
CID 82900077

Frequently Asked Questions

What is the IUPAC name of 3-[(4-bromo-2-fluorophenyl)methylamino]benzenesulfonamide?
The IUPAC name of 3-[(4-bromo-2-fluorophenyl)methylamino]benzenesulfonamide (CID 43364565) is 3-[(4-bromo-2-fluorophenyl)methylamino]benzenesulfonamide.
What is the SMILES notation for 3-[(4-bromo-2-fluorophenyl)methylamino]benzenesulfonamide?
The canonical SMILES for 3-[(4-bromo-2-fluorophenyl)methylamino]benzenesulfonamide is NS(=O)(=O)c1cccc(NCc2ccc(Br)cc2F)c1.
What is the InChIKey of 3-[(4-bromo-2-fluorophenyl)methylamino]benzenesulfonamide?
The InChIKey is FSMZZIKSCKTHPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12BrFN2O2S/c14-10-5-4-9(13(15)6-10)8-17-11-2-1-3-12(7-11)20(16,18)19/h1-7,17H,8H2,(H2,16,18,19).
What are the key properties of 3-[(4-bromo-2-fluorophenyl)methylamino]benzenesulfonamide?
3-[(4-bromo-2-fluorophenyl)methylamino]benzenesulfonamide has a molecular weight of 359.22 g/mol, XLogP of 2.85, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-bromo-2-fluorophenyl)methylamino]benzenesulfonamide is sourced from PubChem (CID 43364565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).