N-[(4,5-dibromofuran-2-yl)methyl]-2-fluoro-5-methylsulfonylaniline

C12H10Br2FNO3S — CID 62084829

IUPACN-[(4,5-dibromofuran-2-yl)methyl]-2-fluoro-5-methylsulfonylaniline
SMILESCS(=O)(=O)c1ccc(F)c(NCc2cc(Br)c(Br)o2)c1
InChIInChI=1S/C12H10Br2FNO3S/c1-20(17,18)8-2-3-10(15)11(5-8)16-6-7-4-9(13)12(14)19-7/h2-5,16H,6H2,1H3
InChIKeyPWVHKWXGHNSPRI-UHFFFAOYSA-N
MW427.09 g/mol
LogP3.96
Rot. Bonds4

About N-[(4,5-dibromofuran-2-yl)methyl]-2-fluoro-5-methylsulfonylaniline

N-[(4,5-dibromofuran-2-yl)methyl]-2-fluoro-5-methylsulfonylaniline (PubChem CID 62084829) has the molecular formula C12H10Br2FNO3S and a molecular weight of 427.09 g/mol. Its IUPAC name is N-[(4,5-dibromofuran-2-yl)methyl]-2-fluoro-5-methylsulfonylaniline.

Molecular Properties

Compound NameN-[(4,5-dibromofuran-2-yl)methyl]-2-fluoro-5-methylsulfonylaniline
PubChem CID62084829
Molecular FormulaC12H10Br2FNO3S
Molecular Weight427.09 g/mol
Exact Mass424.87
IUPAC NameN-[(4,5-dibromofuran-2-yl)methyl]-2-fluoro-5-methylsulfonylaniline
SMILESCS(=O)(=O)c1ccc(F)c(NCc2cc(Br)c(Br)o2)c1
InChIInChI=1S/C12H10Br2FNO3S/c1-20(17,18)8-2-3-10(15)11(5-8)16-6-7-4-9(13)12(14)19-7/h2-5,16H,6H2,1H3
InChIKeyPWVHKWXGHNSPRI-UHFFFAOYSA-N
XLogP3.96
TPSA59.31 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.09
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-chloro-N-[(4,5-dibromofuran-2-yl)methyl]-2-fluoroaniline
CID 63423425
N-[(4-bromo-5-methylthiophen-2-yl)methyl]-2-fluoro-5-methylsulfonylaniline
CID 102832900
N-[(4-bromophenyl)methyl]-2-fluoro-5-methylsulfonylaniline
CID 43717602
N-[(4-ethylphenyl)methyl]-2-fluoro-5-methylsulfonylaniline
CID 43717610
N-[(6-bromo-2-pyridinyl)methyl]-2-fluoro-5-methylsulfonylaniline
CID 115937982
2-fluoro-5-methylsulfonyl-N-(pyrimidin-5-ylmethyl)aniline
CID 62760465
N-[(3-bromo-4-fluorophenyl)methyl]-2-chloro-5-methylsulfonylaniline
CID 43682144
N-[(4,5-dibromofuran-2-yl)methyl]-2,6-difluoro-3-methylaniline
CID 82819033
5-[(2-fluoro-5-methylsulfonylanilino)methyl]thiophene-3-carbonitrile
CID 79613842
N-[(3-chloro-4-methylphenyl)methyl]-2-fluoro-5-methylsulfonylaniline
CID 106816403
2-fluoro-N-[(5-methyl-1H-pyrazol-4-yl)methyl]-5-methylsulfonylaniline
CID 43717698
N-[(1-ethylpyrrol-2-yl)methyl]-2-fluoro-5-methylsulfonylaniline
CID 66410951

Frequently Asked Questions

What is the IUPAC name of N-[(4,5-dibromofuran-2-yl)methyl]-2-fluoro-5-methylsulfonylaniline?
The IUPAC name of N-[(4,5-dibromofuran-2-yl)methyl]-2-fluoro-5-methylsulfonylaniline (CID 62084829) is N-[(4,5-dibromofuran-2-yl)methyl]-2-fluoro-5-methylsulfonylaniline.
What is the SMILES notation for N-[(4,5-dibromofuran-2-yl)methyl]-2-fluoro-5-methylsulfonylaniline?
The canonical SMILES for N-[(4,5-dibromofuran-2-yl)methyl]-2-fluoro-5-methylsulfonylaniline is CS(=O)(=O)c1ccc(F)c(NCc2cc(Br)c(Br)o2)c1.
What is the InChIKey of N-[(4,5-dibromofuran-2-yl)methyl]-2-fluoro-5-methylsulfonylaniline?
The InChIKey is PWVHKWXGHNSPRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10Br2FNO3S/c1-20(17,18)8-2-3-10(15)11(5-8)16-6-7-4-9(13)12(14)19-7/h2-5,16H,6H2,1H3.
What are the key properties of N-[(4,5-dibromofuran-2-yl)methyl]-2-fluoro-5-methylsulfonylaniline?
N-[(4,5-dibromofuran-2-yl)methyl]-2-fluoro-5-methylsulfonylaniline has a molecular weight of 427.09 g/mol, XLogP of 3.96, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4,5-dibromofuran-2-yl)methyl]-2-fluoro-5-methylsulfonylaniline is sourced from PubChem (CID 62084829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).