3-[(2-bromo-5-fluorophenyl)methylamino]benzenesulfonamide

C13H12BrFN2O2S — CID 103579679

IUPAC3-[(2-bromo-5-fluorophenyl)methylamino]benzenesulfonamide
SMILESNS(=O)(=O)c1cccc(NCc2cc(F)ccc2Br)c1
InChIInChI=1S/C13H12BrFN2O2S/c14-13-5-4-10(15)6-9(13)8-17-11-2-1-3-12(7-11)20(16,18)19/h1-7,17H,8H2,(H2,16,18,19)
InChIKeyAQJJNWMVVAFFTK-UHFFFAOYSA-N
MW359.22 g/mol
LogP2.85
Rot. Bonds4

About 3-[(2-bromo-5-fluorophenyl)methylamino]benzenesulfonamide

3-[(2-bromo-5-fluorophenyl)methylamino]benzenesulfonamide (PubChem CID 103579679) has the molecular formula C13H12BrFN2O2S and a molecular weight of 359.22 g/mol. Its IUPAC name is 3-[(2-bromo-5-fluorophenyl)methylamino]benzenesulfonamide.

Molecular Properties

Compound Name3-[(2-bromo-5-fluorophenyl)methylamino]benzenesulfonamide
PubChem CID103579679
Molecular FormulaC13H12BrFN2O2S
Molecular Weight359.22 g/mol
Exact Mass357.98
IUPAC Name3-[(2-bromo-5-fluorophenyl)methylamino]benzenesulfonamide
SMILESNS(=O)(=O)c1cccc(NCc2cc(F)ccc2Br)c1
InChIInChI=1S/C13H12BrFN2O2S/c14-13-5-4-10(15)6-9(13)8-17-11-2-1-3-12(7-11)20(16,18)19/h1-7,17H,8H2,(H2,16,18,19)
InChIKeyAQJJNWMVVAFFTK-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

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Related Compounds

3-[(4-bromo-2-fluorophenyl)methylamino]benzenesulfonamide
CID 43364565
2-[3-[(2-bromo-5-fluorophenyl)methylamino]phenoxy]acetamide
CID 103866111
1-bromo-4-fluoro-2-[(sulfamoylamino)methyl]benzene
CID 112686127
3-[(2,3,4-trihydroxyphenyl)methylamino]benzenesulfonamide
CID 107730329
4-[(2-bromo-5-fluorophenyl)methylamino]-N-methylbenzenesulfonamide
CID 61016220
methyl N-[3-[(2-bromo-5-fluorophenyl)methylamino]phenyl]carbamate
CID 103866126
4-N-[(2-bromo-5-fluorophenyl)methyl]pyridine-2,4-diamine
CID 113368317
3-[(3-chloro-2-hydroxyphenyl)methylamino]benzenesulfonamide
CID 115950963
3-[[3-fluoro-5-(trifluoromethyl)phenyl]methylamino]benzenesulfonamide
CID 86780500
3-(1H-pyrazol-5-ylmethylamino)benzenesulfonamide
CID 43662319
3-[(4-methylsulfonylphenyl)methylamino]benzenesulfonamide
CID 167770306
3-[(2,4,6-trimethylphenyl)methylamino]benzenesulfonamide
CID 28541147

Frequently Asked Questions

What is the IUPAC name of 3-[(2-bromo-5-fluorophenyl)methylamino]benzenesulfonamide?
The IUPAC name of 3-[(2-bromo-5-fluorophenyl)methylamino]benzenesulfonamide (CID 103579679) is 3-[(2-bromo-5-fluorophenyl)methylamino]benzenesulfonamide.
What is the SMILES notation for 3-[(2-bromo-5-fluorophenyl)methylamino]benzenesulfonamide?
The canonical SMILES for 3-[(2-bromo-5-fluorophenyl)methylamino]benzenesulfonamide is NS(=O)(=O)c1cccc(NCc2cc(F)ccc2Br)c1.
What is the InChIKey of 3-[(2-bromo-5-fluorophenyl)methylamino]benzenesulfonamide?
The InChIKey is AQJJNWMVVAFFTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12BrFN2O2S/c14-13-5-4-10(15)6-9(13)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-[(2-bromo-5-fluorophenyl)methylamino]benzenesulfonamide?
3-[(2-bromo-5-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-[(2-bromo-5-fluorophenyl)methylamino]benzenesulfonamide is sourced from PubChem (CID 103579679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).