2-[(3-bromophenyl)methylsulfonyl]-4-methoxyaniline

C14H14BrNO3S — CID 81207392

IUPAC2-[(3-bromophenyl)methylsulfonyl]-4-methoxyaniline
SMILESCOc1ccc(N)c(S(=O)(=O)Cc2cccc(Br)c2)c1
InChIInChI=1S/C14H14BrNO3S/c1-19-12-5-6-13(16)14(8-12)20(17,18)9-10-3-2-4-11(15)7-10/h2-8H,9,16H2,1H3
InChIKeyJSUGTDMNWKJYPD-UHFFFAOYSA-N
MW356.24 g/mol
LogP3.01
Rot. Bonds4

About 2-[(3-bromophenyl)methylsulfonyl]-4-methoxyaniline

2-[(3-bromophenyl)methylsulfonyl]-4-methoxyaniline (PubChem CID 81207392) has the molecular formula C14H14BrNO3S and a molecular weight of 356.24 g/mol. Its IUPAC name is 2-[(3-bromophenyl)methylsulfonyl]-4-methoxyaniline.

Molecular Properties

Compound Name2-[(3-bromophenyl)methylsulfonyl]-4-methoxyaniline
PubChem CID81207392
Molecular FormulaC14H14BrNO3S
Molecular Weight356.24 g/mol
Exact Mass354.99
IUPAC Name2-[(3-bromophenyl)methylsulfonyl]-4-methoxyaniline
SMILESCOc1ccc(N)c(S(=O)(=O)Cc2cccc(Br)c2)c1
InChIInChI=1S/C14H14BrNO3S/c1-19-12-5-6-13(16)14(8-12)20(17,18)9-10-3-2-4-11(15)7-10/h2-8H,9,16H2,1H3
InChIKeyJSUGTDMNWKJYPD-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

4-bromo-2-[(3-bromophenyl)methylsulfonyl]aniline
CID 81207588
4-[(2-amino-5-methoxyphenyl)sulfonylmethyl]phenol
CID 81206980
3-[(3-bromophenyl)methylsulfonyl]-2-methylaniline
CID 81190401
2-[(5-bromothiophen-2-yl)methylsulfonyl]-4-methoxyaniline
CID 81206584
4-methoxy-2-(methoxymethylsulfonyl)aniline
CID 81207309
2-[(3-methoxyphenyl)methylsulfonyl]-5-methylaniline
CID 81193072
3-[(2-amino-5-bromophenyl)sulfonylmethyl]benzamide
CID 81201482
4-bromo-2-[(4-bromophenyl)methylsulfonyl]aniline
CID 81206525
2-[(2-amino-5-methoxyphenyl)sulfonylmethyl]benzonitrile
CID 81201156
N-(2-amino-5-methoxyphenyl)-2-(3-bromophenyl)acetamide
CID 63257871
4-methoxy-2-(3-methylsulfonylpropylsulfonyl)aniline
CID 81207138
2-(2-amino-5-methoxyphenyl)sulfonylacetamide
CID 81207136

Frequently Asked Questions

What is the IUPAC name of 2-[(3-bromophenyl)methylsulfonyl]-4-methoxyaniline?
The IUPAC name of 2-[(3-bromophenyl)methylsulfonyl]-4-methoxyaniline (CID 81207392) is 2-[(3-bromophenyl)methylsulfonyl]-4-methoxyaniline.
What is the SMILES notation for 2-[(3-bromophenyl)methylsulfonyl]-4-methoxyaniline?
The canonical SMILES for 2-[(3-bromophenyl)methylsulfonyl]-4-methoxyaniline is COc1ccc(N)c(S(=O)(=O)Cc2cccc(Br)c2)c1.
What is the InChIKey of 2-[(3-bromophenyl)methylsulfonyl]-4-methoxyaniline?
The InChIKey is JSUGTDMNWKJYPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14BrNO3S/c1-19-12-5-6-13(16)14(8-12)20(17,18)9-10-3-2-4-11(15)7-10/h2-8H,9,16H2,1H3.
What are the key properties of 2-[(3-bromophenyl)methylsulfonyl]-4-methoxyaniline?
2-[(3-bromophenyl)methylsulfonyl]-4-methoxyaniline 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)methylsulfonyl]-4-methoxyaniline is sourced from PubChem (CID 81207392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).