N-[(4-bromophenyl)methyl]-2-fluoro-5-methylsulfonylaniline

C14H13BrFNO2S — CID 43717602

IUPACN-[(4-bromophenyl)methyl]-2-fluoro-5-methylsulfonylaniline
SMILESCS(=O)(=O)c1ccc(F)c(NCc2ccc(Br)cc2)c1
InChIInChI=1S/C14H13BrFNO2S/c1-20(18,19)12-6-7-13(16)14(8-12)17-9-10-2-4-11(15)5-3-10/h2-8,17H,9H2,1H3
InChIKeyOJYBQMTXORYNGH-UHFFFAOYSA-N
MW358.23 g/mol
LogP3.60
Rot. Bonds4

About N-[(4-bromophenyl)methyl]-2-fluoro-5-methylsulfonylaniline

N-[(4-bromophenyl)methyl]-2-fluoro-5-methylsulfonylaniline (PubChem CID 43717602) has the molecular formula C14H13BrFNO2S and a molecular weight of 358.23 g/mol. Its IUPAC name is N-[(4-bromophenyl)methyl]-2-fluoro-5-methylsulfonylaniline.

Molecular Properties

Compound NameN-[(4-bromophenyl)methyl]-2-fluoro-5-methylsulfonylaniline
PubChem CID43717602
Molecular FormulaC14H13BrFNO2S
Molecular Weight358.23 g/mol
Exact Mass356.98
IUPAC NameN-[(4-bromophenyl)methyl]-2-fluoro-5-methylsulfonylaniline
SMILESCS(=O)(=O)c1ccc(F)c(NCc2ccc(Br)cc2)c1
InChIInChI=1S/C14H13BrFNO2S/c1-20(18,19)12-6-7-13(16)14(8-12)17-9-10-2-4-11(15)5-3-10/h2-8,17H,9H2,1H3
InChIKeyOJYBQMTXORYNGH-UHFFFAOYSA-N
XLogP3.60
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.23
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(4-ethylphenyl)methyl]-2-fluoro-5-methylsulfonylaniline
CID 43717610
N-[(4-bromophenyl)methyl]-2,4-bis(methylsulfonyl)aniline
CID 133292918
2-fluoro-5-methylsulfonyl-N-(pyrimidin-5-ylmethyl)aniline
CID 62760465
N-[(3-chloro-4-methylphenyl)methyl]-2-fluoro-5-methylsulfonylaniline
CID 106816403
N-[(3-bromo-4-fluorophenyl)methyl]-2-chloro-5-methylsulfonylaniline
CID 43682144
N-[(4,5-dibromofuran-2-yl)methyl]-2-fluoro-5-methylsulfonylaniline
CID 62084829
N-[(4-bromo-5-methylthiophen-2-yl)methyl]-2-fluoro-5-methylsulfonylaniline
CID 102832900
N-[(6-bromo-2-pyridinyl)methyl]-2-fluoro-5-methylsulfonylaniline
CID 115937982
N-[(3-fluoro-4-methylphenyl)methyl]-2-methyl-5-methylsulfonylaniline
CID 63644519
N-[(4-bromophenyl)methyl]-3-methylsulfonylaniline
CID 60699362
N-[(4-bromophenyl)methyl]-2,4,5-trifluoroaniline
CID 62815003
N-[(3-bromo-4-methylphenyl)methyl]-2-methyl-5-methylsulfonylaniline
CID 105401189

Frequently Asked Questions

What is the IUPAC name of N-[(4-bromophenyl)methyl]-2-fluoro-5-methylsulfonylaniline?
The IUPAC name of N-[(4-bromophenyl)methyl]-2-fluoro-5-methylsulfonylaniline (CID 43717602) is N-[(4-bromophenyl)methyl]-2-fluoro-5-methylsulfonylaniline.
What is the SMILES notation for N-[(4-bromophenyl)methyl]-2-fluoro-5-methylsulfonylaniline?
The canonical SMILES for N-[(4-bromophenyl)methyl]-2-fluoro-5-methylsulfonylaniline is CS(=O)(=O)c1ccc(F)c(NCc2ccc(Br)cc2)c1.
What is the InChIKey of N-[(4-bromophenyl)methyl]-2-fluoro-5-methylsulfonylaniline?
The InChIKey is OJYBQMTXORYNGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13BrFNO2S/c1-20(18,19)12-6-7-13(16)14(8-12)17-9-10-2-4-11(15)5-3-10/h2-8,17H,9H2,1H3.
What are the key properties of N-[(4-bromophenyl)methyl]-2-fluoro-5-methylsulfonylaniline?
N-[(4-bromophenyl)methyl]-2-fluoro-5-methylsulfonylaniline has a molecular weight of 358.23 g/mol, XLogP of 3.60, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-bromophenyl)methyl]-2-fluoro-5-methylsulfonylaniline is sourced from PubChem (CID 43717602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).