2-[(2-bromo-5-methoxyphenyl)methylsulfinyl]-4-methylaniline

C15H16BrNO2S — CID 81182959

IUPAC2-[(2-bromo-5-methoxyphenyl)methylsulfinyl]-4-methylaniline
SMILESCOc1ccc(Br)c(CS(=O)c2cc(C)ccc2N)c1
InChIInChI=1S/C15H16BrNO2S/c1-10-3-6-14(17)15(7-10)20(18)9-11-8-12(19-2)4-5-13(11)16/h3-8H,9,17H2,1-2H3
InChIKeyKUMNJUACRRFRQR-UHFFFAOYSA-N
MW354.27 g/mol
LogP3.66
Rot. Bonds4

About 2-[(2-bromo-5-methoxyphenyl)methylsulfinyl]-4-methylaniline

2-[(2-bromo-5-methoxyphenyl)methylsulfinyl]-4-methylaniline (PubChem CID 81182959) has the molecular formula C15H16BrNO2S and a molecular weight of 354.27 g/mol. Its IUPAC name is 2-[(2-bromo-5-methoxyphenyl)methylsulfinyl]-4-methylaniline.

Molecular Properties

Compound Name2-[(2-bromo-5-methoxyphenyl)methylsulfinyl]-4-methylaniline
PubChem CID81182959
Molecular FormulaC15H16BrNO2S
Molecular Weight354.27 g/mol
Exact Mass353.01
IUPAC Name2-[(2-bromo-5-methoxyphenyl)methylsulfinyl]-4-methylaniline
SMILESCOc1ccc(Br)c(CS(=O)c2cc(C)ccc2N)c1
InChIInChI=1S/C15H16BrNO2S/c1-10-3-6-14(17)15(7-10)20(18)9-11-8-12(19-2)4-5-13(11)16/h3-8H,9,17H2,1-2H3
InChIKeyKUMNJUACRRFRQR-UHFFFAOYSA-N
XLogP3.66
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.27
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-[(2-bromo-5-methoxyphenyl)methylsulfinyl]-4-methylaniline with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[(2-bromo-5-methoxyphenyl)methylsulfinyl]-2-methylaniline
CID 81190635
4-[(2-bromo-5-methoxyphenyl)methylsulfinyl]-3-chloroaniline
CID 81181801
4-methoxy-2-[(2-methylphenyl)methylsulfinyl]aniline
CID 81207791
2-[(5-bromo-2-fluorophenyl)methylsulfinyl]-4-methoxyaniline
CID 81207464
2-[(2-bromo-5-methoxyphenyl)methylsulfinyl]-3-chloroaniline
CID 81186245
4-fluoro-2-[(2-methoxy-5-methylphenyl)methylsulfinyl]aniline
CID 81182817
4-chloro-2-[(2-fluoro-4-methoxyphenyl)methylsulfinyl]aniline
CID 102879929
2-[(5-fluoro-2-methylphenyl)methylsulfinyl]-4-methylaniline
CID 105376353
2-(2-bromo-5-methoxyphenyl)-1-(2-bromo-5-methylphenyl)ethanone
CID 114973586
2-[(2-methoxy-5-methylphenyl)methylsulfinyl]-5-methylaniline
CID 81181331
4-methoxy-2-[(4-propan-2-ylphenyl)methylsulfinyl]aniline
CID 81201044
2-(2-amino-5-methoxyphenyl)sulfinylacetonitrile
CID 81207794

Frequently Asked Questions

What is the IUPAC name of 2-[(2-bromo-5-methoxyphenyl)methylsulfinyl]-4-methylaniline?
The IUPAC name of 2-[(2-bromo-5-methoxyphenyl)methylsulfinyl]-4-methylaniline (CID 81182959) is 2-[(2-bromo-5-methoxyphenyl)methylsulfinyl]-4-methylaniline.
What is the SMILES notation for 2-[(2-bromo-5-methoxyphenyl)methylsulfinyl]-4-methylaniline?
The canonical SMILES for 2-[(2-bromo-5-methoxyphenyl)methylsulfinyl]-4-methylaniline is COc1ccc(Br)c(CS(=O)c2cc(C)ccc2N)c1.
What is the InChIKey of 2-[(2-bromo-5-methoxyphenyl)methylsulfinyl]-4-methylaniline?
The InChIKey is KUMNJUACRRFRQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16BrNO2S/c1-10-3-6-14(17)15(7-10)20(18)9-11-8-12(19-2)4-5-13(11)16/h3-8H,9,17H2,1-2H3.
What are the key properties of 2-[(2-bromo-5-methoxyphenyl)methylsulfinyl]-4-methylaniline?
2-[(2-bromo-5-methoxyphenyl)methylsulfinyl]-4-methylaniline has a molecular weight of 354.27 g/mol, XLogP of 3.66, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-bromo-5-methoxyphenyl)methylsulfinyl]-4-methylaniline is sourced from PubChem (CID 81182959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).