4-[(2-bromo-4-ethenylsulfonylphenyl)diazenyl]-N-phenylaniline

C20H16BrN3O2S — CID 3023954

IUPAC4-[(2-bromo-4-ethenylsulfonylphenyl)diazenyl]-N-phenylaniline
SMILESC=CS(=O)(=O)c1ccc(/N=N/c2ccc(Nc3ccccc3)cc2)c(Br)c1
InChIInChI=1S/C20H16BrN3O2S/c1-2-27(25,26)18-12-13-20(19(21)14-18)24-23-17-10-8-16(9-11-17)22-15-6-4-3-5-7-15/h2-14,22H,1H2/b24-23+
InChIKeyBRFATZOQSWKYQG-WCWDXBQESA-N
MW442.34 g/mol
LogP6.53
Rot. Bonds6

About 4-[(2-bromo-4-ethenylsulfonylphenyl)diazenyl]-N-phenylaniline

4-[(2-bromo-4-ethenylsulfonylphenyl)diazenyl]-N-phenylaniline (PubChem CID 3023954) has the molecular formula C20H16BrN3O2S and a molecular weight of 442.34 g/mol. Its IUPAC name is 4-[(2-bromo-4-ethenylsulfonylphenyl)diazenyl]-N-phenylaniline.

Molecular Properties

Compound Name4-[(2-bromo-4-ethenylsulfonylphenyl)diazenyl]-N-phenylaniline
PubChem CID3023954
Molecular FormulaC20H16BrN3O2S
Molecular Weight442.34 g/mol
Exact Mass441.01
IUPAC Name4-[(2-bromo-4-ethenylsulfonylphenyl)diazenyl]-N-phenylaniline
SMILESC=CS(=O)(=O)c1ccc(/N=N/c2ccc(Nc3ccccc3)cc2)c(Br)c1
InChIInChI=1S/C20H16BrN3O2S/c1-2-27(25,26)18-12-13-20(19(21)14-18)24-23-17-10-8-16(9-11-17)22-15-6-4-3-5-7-15/h2-14,22H,1H2/b24-23+
InChIKeyBRFATZOQSWKYQG-WCWDXBQESA-N
XLogP6.53
TPSA70.89 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.34
LogP ≤ 56.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(2-bromo-4-ethenylsulfonylphenyl)diazenyl]-N-phenylaniline?
The IUPAC name of 4-[(2-bromo-4-ethenylsulfonylphenyl)diazenyl]-N-phenylaniline (CID 3023954) is 4-[(2-bromo-4-ethenylsulfonylphenyl)diazenyl]-N-phenylaniline.
What is the SMILES notation for 4-[(2-bromo-4-ethenylsulfonylphenyl)diazenyl]-N-phenylaniline?
The canonical SMILES for 4-[(2-bromo-4-ethenylsulfonylphenyl)diazenyl]-N-phenylaniline is C=CS(=O)(=O)c1ccc(/N=N/c2ccc(Nc3ccccc3)cc2)c(Br)c1.
What is the InChIKey of 4-[(2-bromo-4-ethenylsulfonylphenyl)diazenyl]-N-phenylaniline?
The InChIKey is BRFATZOQSWKYQG-WCWDXBQESA-N. The full InChI is InChI=1S/C20H16BrN3O2S/c1-2-27(25,26)18-12-13-20(19(21)14-18)24-23-17-10-8-16(9-11-17)22-15-6-4-3-5-7-15/h2-14,22H,1H2/b24-23+.
What are the key properties of 4-[(2-bromo-4-ethenylsulfonylphenyl)diazenyl]-N-phenylaniline?
4-[(2-bromo-4-ethenylsulfonylphenyl)diazenyl]-N-phenylaniline has a molecular weight of 442.34 g/mol, XLogP of 6.53, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-bromo-4-ethenylsulfonylphenyl)diazenyl]-N-phenylaniline is sourced from PubChem (CID 3023954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).