2-[(3-bromophenyl)methoxy]-5-methylsulfonylaniline

C14H14BrNO3S — CID 82828789

IUPAC2-[(3-bromophenyl)methoxy]-5-methylsulfonylaniline
SMILESCS(=O)(=O)c1ccc(OCc2cccc(Br)c2)c(N)c1
InChIInChI=1S/C14H14BrNO3S/c1-20(17,18)12-5-6-14(13(16)8-12)19-9-10-3-2-4-11(15)7-10/h2-8H,9,16H2,1H3
InChIKeyIILBXVNKRAEAPK-UHFFFAOYSA-N
MW356.24 g/mol
LogP3.01
Rot. Bonds4

About 2-[(3-bromophenyl)methoxy]-5-methylsulfonylaniline

2-[(3-bromophenyl)methoxy]-5-methylsulfonylaniline (PubChem CID 82828789) has the molecular formula C14H14BrNO3S and a molecular weight of 356.24 g/mol. Its IUPAC name is 2-[(3-bromophenyl)methoxy]-5-methylsulfonylaniline.

Molecular Properties

Compound Name2-[(3-bromophenyl)methoxy]-5-methylsulfonylaniline
PubChem CID82828789
Molecular FormulaC14H14BrNO3S
Molecular Weight356.24 g/mol
Exact Mass354.99
IUPAC Name2-[(3-bromophenyl)methoxy]-5-methylsulfonylaniline
SMILESCS(=O)(=O)c1ccc(OCc2cccc(Br)c2)c(N)c1
InChIInChI=1S/C14H14BrNO3S/c1-20(17,18)12-5-6-14(13(16)8-12)19-9-10-3-2-4-11(15)7-10/h2-8H,9,16H2,1H3
InChIKeyIILBXVNKRAEAPK-UHFFFAOYSA-N
XLogP3.01
TPSA69.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.24
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

2-[(3-methoxyphenyl)methoxy]-5-methylsulfonylaniline
CID 43448183
3-[(3-bromophenyl)methoxy]-2-methylaniline
CID 43437900
3-amino-N-[(3-bromophenyl)methyl]-4-methoxybenzenesulfonamide
CID 61400840
4-bromo-2-(4-methylsulfonylphenyl)-1-phenylmethoxybenzene
CID 170459918
4-[(3-bromophenyl)methoxy]-3-methoxyaniline
CID 55036826
2-[(3-bromophenyl)methoxy]-5-methylbenzenesulfonyl chloride
CID 43111244
4-bromo-1-[(3-bromophenyl)methoxy]-2-nitrobenzene
CID 65431310
5-bromo-2-[(3-bromophenyl)methoxy]benzamide
CID 91683518
methyl 5-amino-2-[(3-bromophenyl)methoxy]benzoate
CID 82831709
4-amino-3-[(3-bromophenyl)methoxy]-N-methylbenzamide
CID 82828617
3-(3-methylsulfonylphenyl)-4-phenylmethoxyaniline
CID 169408826
4-bromo-1-methylsulfonyl-2-phenylmethoxybenzene
CID 75487824

Frequently Asked Questions

What is the IUPAC name of 2-[(3-bromophenyl)methoxy]-5-methylsulfonylaniline?
The IUPAC name of 2-[(3-bromophenyl)methoxy]-5-methylsulfonylaniline (CID 82828789) is 2-[(3-bromophenyl)methoxy]-5-methylsulfonylaniline.
What is the SMILES notation for 2-[(3-bromophenyl)methoxy]-5-methylsulfonylaniline?
The canonical SMILES for 2-[(3-bromophenyl)methoxy]-5-methylsulfonylaniline is CS(=O)(=O)c1ccc(OCc2cccc(Br)c2)c(N)c1.
What is the InChIKey of 2-[(3-bromophenyl)methoxy]-5-methylsulfonylaniline?
The InChIKey is IILBXVNKRAEAPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14BrNO3S/c1-20(17,18)12-5-6-14(13(16)8-12)19-9-10-3-2-4-11(15)7-10/h2-8H,9,16H2,1H3.
What are the key properties of 2-[(3-bromophenyl)methoxy]-5-methylsulfonylaniline?
2-[(3-bromophenyl)methoxy]-5-methylsulfonylaniline has a molecular weight of 356.24 g/mol, XLogP of 3.01, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-bromophenyl)methoxy]-5-methylsulfonylaniline is sourced from PubChem (CID 82828789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).