3-[2-[(4-bromophenyl)methoxy]phenyl]-2-(4-methylphenyl)sulfonylprop-2-enenitrile

C23H18BrNO3S — CID 4162653

IUPAC3-[2-[(4-bromophenyl)methoxy]phenyl]-2-(4-methylphenyl)sulfonylprop-2-enenitrile
SMILESCc1ccc(S(=O)(=O)C(C#N)=Cc2ccccc2OCc2ccc(Br)cc2)cc1
InChIInChI=1S/C23H18BrNO3S/c1-17-6-12-21(13-7-17)29(26,27)22(15-25)14-19-4-2-3-5-23(19)28-16-18-8-10-20(24)11-9-18/h2-14H,16H2,1H3
InChIKeyQIKHJWVOSNHFQX-UHFFFAOYSA-N
MW468.37 g/mol
LogP5.67
Rot. Bonds6

About 3-[2-[(4-bromophenyl)methoxy]phenyl]-2-(4-methylphenyl)sulfonylprop-2-enenitrile

3-[2-[(4-bromophenyl)methoxy]phenyl]-2-(4-methylphenyl)sulfonylprop-2-enenitrile (PubChem CID 4162653) has the molecular formula C23H18BrNO3S and a molecular weight of 468.37 g/mol. Its IUPAC name is 3-[2-[(4-bromophenyl)methoxy]phenyl]-2-(4-methylphenyl)sulfonylprop-2-enenitrile.

Molecular Properties

Compound Name3-[2-[(4-bromophenyl)methoxy]phenyl]-2-(4-methylphenyl)sulfonylprop-2-enenitrile
PubChem CID4162653
Molecular FormulaC23H18BrNO3S
Molecular Weight468.37 g/mol
Exact Mass467.02
IUPAC Name3-[2-[(4-bromophenyl)methoxy]phenyl]-2-(4-methylphenyl)sulfonylprop-2-enenitrile
SMILESCc1ccc(S(=O)(=O)C(C#N)=Cc2ccccc2OCc2ccc(Br)cc2)cc1
InChIInChI=1S/C23H18BrNO3S/c1-17-6-12-21(13-7-17)29(26,27)22(15-25)14-19-4-2-3-5-23(19)28-16-18-8-10-20(24)11-9-18/h2-14H,16H2,1H3
InChIKeyQIKHJWVOSNHFQX-UHFFFAOYSA-N
XLogP5.67
TPSA67.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.37
LogP ≤ 55.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-[2-[(4-bromophenyl)methoxy]phenyl]-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

Frequently Asked Questions

What is the IUPAC name of 3-[2-[(4-bromophenyl)methoxy]phenyl]-2-(4-methylphenyl)sulfonylprop-2-enenitrile?
The IUPAC name of 3-[2-[(4-bromophenyl)methoxy]phenyl]-2-(4-methylphenyl)sulfonylprop-2-enenitrile (CID 4162653) is 3-[2-[(4-bromophenyl)methoxy]phenyl]-2-(4-methylphenyl)sulfonylprop-2-enenitrile.
What is the SMILES notation for 3-[2-[(4-bromophenyl)methoxy]phenyl]-2-(4-methylphenyl)sulfonylprop-2-enenitrile?
The canonical SMILES for 3-[2-[(4-bromophenyl)methoxy]phenyl]-2-(4-methylphenyl)sulfonylprop-2-enenitrile is Cc1ccc(S(=O)(=O)C(C#N)=Cc2ccccc2OCc2ccc(Br)cc2)cc1.
What is the InChIKey of 3-[2-[(4-bromophenyl)methoxy]phenyl]-2-(4-methylphenyl)sulfonylprop-2-enenitrile?
The InChIKey is QIKHJWVOSNHFQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18BrNO3S/c1-17-6-12-21(13-7-17)29(26,27)22(15-25)14-19-4-2-3-5-23(19)28-16-18-8-10-20(24)11-9-18/h2-14H,16H2,1H3.
What are the key properties of 3-[2-[(4-bromophenyl)methoxy]phenyl]-2-(4-methylphenyl)sulfonylprop-2-enenitrile?
3-[2-[(4-bromophenyl)methoxy]phenyl]-2-(4-methylphenyl)sulfonylprop-2-enenitrile has a molecular weight of 468.37 g/mol, XLogP of 5.67, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(4-bromophenyl)methoxy]phenyl]-2-(4-methylphenyl)sulfonylprop-2-enenitrile is sourced from PubChem (CID 4162653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).