N-[(6-bromo-2-pyridinyl)methyl]-2-fluoro-5-methylsulfonylaniline

C13H12BrFN2O2S — CID 115937982

IUPACN-[(6-bromo-2-pyridinyl)methyl]-2-fluoro-5-methylsulfonylaniline
SMILESCS(=O)(=O)c1ccc(F)c(NCc2cccc(Br)n2)c1
InChIInChI=1S/C13H12BrFN2O2S/c1-20(18,19)10-5-6-11(15)12(7-10)16-8-9-3-2-4-13(14)17-9/h2-7,16H,8H2,1H3
InChIKeyVPGBNWVAJVWEGN-UHFFFAOYSA-N
MW359.22 g/mol
LogP3.00
Rot. Bonds4

About N-[(6-bromo-2-pyridinyl)methyl]-2-fluoro-5-methylsulfonylaniline

N-[(6-bromo-2-pyridinyl)methyl]-2-fluoro-5-methylsulfonylaniline (PubChem CID 115937982) has the molecular formula C13H12BrFN2O2S and a molecular weight of 359.22 g/mol. Its IUPAC name is N-[(6-bromo-2-pyridinyl)methyl]-2-fluoro-5-methylsulfonylaniline.

Molecular Properties

Compound NameN-[(6-bromo-2-pyridinyl)methyl]-2-fluoro-5-methylsulfonylaniline
PubChem CID115937982
Molecular FormulaC13H12BrFN2O2S
Molecular Weight359.22 g/mol
Exact Mass357.98
IUPAC NameN-[(6-bromo-2-pyridinyl)methyl]-2-fluoro-5-methylsulfonylaniline
SMILESCS(=O)(=O)c1ccc(F)c(NCc2cccc(Br)n2)c1
InChIInChI=1S/C13H12BrFN2O2S/c1-20(18,19)10-5-6-11(15)12(7-10)16-8-9-3-2-4-13(14)17-9/h2-7,16H,8H2,1H3
InChIKeyVPGBNWVAJVWEGN-UHFFFAOYSA-N
XLogP3.00
TPSA59.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.22
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

N-[(6-bromo-2-pyridinyl)methyl]-5-chloro-2-fluoroaniline
CID 112581924
N-[(4-bromophenyl)methyl]-2-fluoro-5-methylsulfonylaniline
CID 43717602
N-[(4,5-dibromofuran-2-yl)methyl]-2-fluoro-5-methylsulfonylaniline
CID 62084829
2-fluoro-5-methylsulfonyl-N-(pyrimidin-5-ylmethyl)aniline
CID 62760465
2-chloro-N-[(6-methoxy-2-pyridinyl)methyl]-5-methylsulfonylaniline
CID 103347490
N-[(4-ethylphenyl)methyl]-2-fluoro-5-methylsulfonylaniline
CID 43717610
N-[(4-bromo-5-methylthiophen-2-yl)methyl]-2-fluoro-5-methylsulfonylaniline
CID 102832900
N-[(6-bromo-2-pyridinyl)methyl]-2-ethylsulfonylaniline
CID 115938075
2-[(6-bromo-2-pyridinyl)methylamino]-N-methylbenzenesulfonamide
CID 115938117
2-fluoro-N-[(5-methyl-1H-pyrazol-4-yl)methyl]-5-methylsulfonylaniline
CID 43717698
4-[(6-bromo-2-pyridinyl)methylamino]benzenesulfonamide
CID 112581748
3-[(6-bromo-2-pyridinyl)methylamino]-N-methylbenzenesulfonamide
CID 115937915

Frequently Asked Questions

What is the IUPAC name of N-[(6-bromo-2-pyridinyl)methyl]-2-fluoro-5-methylsulfonylaniline?
The IUPAC name of N-[(6-bromo-2-pyridinyl)methyl]-2-fluoro-5-methylsulfonylaniline (CID 115937982) is N-[(6-bromo-2-pyridinyl)methyl]-2-fluoro-5-methylsulfonylaniline.
What is the SMILES notation for N-[(6-bromo-2-pyridinyl)methyl]-2-fluoro-5-methylsulfonylaniline?
The canonical SMILES for N-[(6-bromo-2-pyridinyl)methyl]-2-fluoro-5-methylsulfonylaniline is CS(=O)(=O)c1ccc(F)c(NCc2cccc(Br)n2)c1.
What is the InChIKey of N-[(6-bromo-2-pyridinyl)methyl]-2-fluoro-5-methylsulfonylaniline?
The InChIKey is VPGBNWVAJVWEGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12BrFN2O2S/c1-20(18,19)10-5-6-11(15)12(7-10)16-8-9-3-2-4-13(14)17-9/h2-7,16H,8H2,1H3.
What are the key properties of N-[(6-bromo-2-pyridinyl)methyl]-2-fluoro-5-methylsulfonylaniline?
N-[(6-bromo-2-pyridinyl)methyl]-2-fluoro-5-methylsulfonylaniline has a molecular weight of 359.22 g/mol, XLogP of 3.00, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(6-bromo-2-pyridinyl)methyl]-2-fluoro-5-methylsulfonylaniline is sourced from PubChem (CID 115937982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).