3-(3,5-dibromo-4-hydroxyphenyl)-2-(4-methylphenyl)sulfonylprop-2-enenitrile

C16H11Br2NO3S — CID 3548179

IUPAC3-(3,5-dibromo-4-hydroxyphenyl)-2-(4-methylphenyl)sulfonylprop-2-enenitrile
SMILESCc1ccc(S(=O)(=O)C(C#N)=Cc2cc(Br)c(O)c(Br)c2)cc1
InChIInChI=1S/C16H11Br2NO3S/c1-10-2-4-12(5-3-10)23(21,22)13(9-19)6-11-7-14(17)16(20)15(18)8-11/h2-8,20H,1H3
InChIKeyVFYQEZIGZHBTSX-UHFFFAOYSA-N
MW457.14 g/mol
LogP4.56
Rot. Bonds3

About 3-(3,5-dibromo-4-hydroxyphenyl)-2-(4-methylphenyl)sulfonylprop-2-enenitrile

3-(3,5-dibromo-4-hydroxyphenyl)-2-(4-methylphenyl)sulfonylprop-2-enenitrile (PubChem CID 3548179) has the molecular formula C16H11Br2NO3S and a molecular weight of 457.14 g/mol. Its IUPAC name is 3-(3,5-dibromo-4-hydroxyphenyl)-2-(4-methylphenyl)sulfonylprop-2-enenitrile.

Molecular Properties

Compound Name3-(3,5-dibromo-4-hydroxyphenyl)-2-(4-methylphenyl)sulfonylprop-2-enenitrile
PubChem CID3548179
Molecular FormulaC16H11Br2NO3S
Molecular Weight457.14 g/mol
Exact Mass454.88
IUPAC Name3-(3,5-dibromo-4-hydroxyphenyl)-2-(4-methylphenyl)sulfonylprop-2-enenitrile
SMILESCc1ccc(S(=O)(=O)C(C#N)=Cc2cc(Br)c(O)c(Br)c2)cc1
InChIInChI=1S/C16H11Br2NO3S/c1-10-2-4-12(5-3-10)23(21,22)13(9-19)6-11-7-14(17)16(20)15(18)8-11/h2-8,20H,1H3
InChIKeyVFYQEZIGZHBTSX-UHFFFAOYSA-N
XLogP4.56
TPSA78.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.14
LogP ≤ 54.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-(3,5-dibromo-4-hydroxyphenyl)-2-(4-methylphenyl)sulfonylprop-2-enenitrile 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-(3,5-dimethoxyphenyl)-2-(4-methylphenyl)sulfonylprop-2-enenitrile
CID 4797171
(Z)-3-(3-bromo-4,5-dihydroxyphenyl)-2-[4-(trifluoromethyl)phenyl]sulfonylprop-2-enenitrile
CID 70240007
4-[2-cyano-2-(4-methylphenyl)sulfonylethenyl]benzonitrile
CID 4601077
(E)-2-(4-fluorophenyl)sulfonyl-3-(4-hydroxy-3,5-dimethylphenyl)prop-2-enenitrile
CID 22000595
(E)-2-(4-methylphenyl)sulfonyl-3-[4-(trifluoromethyl)phenyl]prop-2-enenitrile
CID 2714229
4-[(E)-2-cyano-2-(4-methylphenyl)sulfonylethenyl]-2-nitrophenolate
CID 7971724
(E)-3-(3-bromo-4,5-dihydroxyphenyl)-2-[3-(trifluoromethyl)phenyl]sulfonylprop-2-enenitrile
CID 21221747
(E)-2-(benzenesulfonyl)-3-(3-bromo-4-fluorophenyl)prop-2-enenitrile
CID 1294948
2-(4-fluorophenyl)sulfonyl-3-(3-methylphenyl)prop-2-enenitrile
CID 4017594
(E)-3-(dimethylamino)-2-(4-methylphenyl)sulfonylprop-2-enenitrile
CID 97032798
(E)-3-(3,5-ditert-butyl-4-hydroxyphenyl)-2-(4-nitrophenyl)sulfonylprop-2-enenitrile
CID 11247718
(E)-3-(3-tert-butyl-4-hydroxy-5-methylphenyl)-2-[4-(trifluoromethoxy)phenyl]sulfonylprop-2-enenitrile
CID 11259214

Frequently Asked Questions

What is the IUPAC name of 3-(3,5-dibromo-4-hydroxyphenyl)-2-(4-methylphenyl)sulfonylprop-2-enenitrile?
The IUPAC name of 3-(3,5-dibromo-4-hydroxyphenyl)-2-(4-methylphenyl)sulfonylprop-2-enenitrile (CID 3548179) is 3-(3,5-dibromo-4-hydroxyphenyl)-2-(4-methylphenyl)sulfonylprop-2-enenitrile.
What is the SMILES notation for 3-(3,5-dibromo-4-hydroxyphenyl)-2-(4-methylphenyl)sulfonylprop-2-enenitrile?
The canonical SMILES for 3-(3,5-dibromo-4-hydroxyphenyl)-2-(4-methylphenyl)sulfonylprop-2-enenitrile is Cc1ccc(S(=O)(=O)C(C#N)=Cc2cc(Br)c(O)c(Br)c2)cc1.
What is the InChIKey of 3-(3,5-dibromo-4-hydroxyphenyl)-2-(4-methylphenyl)sulfonylprop-2-enenitrile?
The InChIKey is VFYQEZIGZHBTSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11Br2NO3S/c1-10-2-4-12(5-3-10)23(21,22)13(9-19)6-11-7-14(17)16(20)15(18)8-11/h2-8,20H,1H3.
What are the key properties of 3-(3,5-dibromo-4-hydroxyphenyl)-2-(4-methylphenyl)sulfonylprop-2-enenitrile?
3-(3,5-dibromo-4-hydroxyphenyl)-2-(4-methylphenyl)sulfonylprop-2-enenitrile has a molecular weight of 457.14 g/mol, XLogP of 4.56, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,5-dibromo-4-hydroxyphenyl)-2-(4-methylphenyl)sulfonylprop-2-enenitrile is sourced from PubChem (CID 3548179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).