(E)-2-(4-bromophenyl)sulfonyl-3-phenylprop-2-enenitrile

C15H10BrNO2S — CID 6212979

IUPAC(E)-2-(4-bromophenyl)sulfonyl-3-phenylprop-2-enenitrile
SMILESN#C/C(=C\c1ccccc1)S(=O)(=O)c1ccc(Br)cc1
InChIInChI=1S/C15H10BrNO2S/c16-13-6-8-14(9-7-13)20(18,19)15(11-17)10-12-4-2-1-3-5-12/h1-10H/b15-10+
InChIKeyURUHWHSQYYNDDG-XNTDXEJSSA-N
MW348.22 g/mol
LogP3.79
Rot. Bonds3

About (E)-2-(4-bromophenyl)sulfonyl-3-phenylprop-2-enenitrile

(E)-2-(4-bromophenyl)sulfonyl-3-phenylprop-2-enenitrile (PubChem CID 6212979) has the molecular formula C15H10BrNO2S and a molecular weight of 348.22 g/mol. Its IUPAC name is (E)-2-(4-bromophenyl)sulfonyl-3-phenylprop-2-enenitrile.

Molecular Properties

Compound Name(E)-2-(4-bromophenyl)sulfonyl-3-phenylprop-2-enenitrile
PubChem CID6212979
Molecular FormulaC15H10BrNO2S
Molecular Weight348.22 g/mol
Exact Mass346.96
IUPAC Name(E)-2-(4-bromophenyl)sulfonyl-3-phenylprop-2-enenitrile
SMILESN#C/C(=C\c1ccccc1)S(=O)(=O)c1ccc(Br)cc1
InChIInChI=1S/C15H10BrNO2S/c16-13-6-8-14(9-7-13)20(18,19)15(11-17)10-12-4-2-1-3-5-12/h1-10H/b15-10+
InChIKeyURUHWHSQYYNDDG-XNTDXEJSSA-N
XLogP3.79
TPSA57.93 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.22
LogP ≤ 53.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (E)-2-(4-bromophenyl)sulfonyl-3-phenylprop-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 (E)-2-(4-bromophenyl)sulfonyl-3-phenylprop-2-enenitrile?
The IUPAC name of (E)-2-(4-bromophenyl)sulfonyl-3-phenylprop-2-enenitrile (CID 6212979) is (E)-2-(4-bromophenyl)sulfonyl-3-phenylprop-2-enenitrile.
What is the SMILES notation for (E)-2-(4-bromophenyl)sulfonyl-3-phenylprop-2-enenitrile?
The canonical SMILES for (E)-2-(4-bromophenyl)sulfonyl-3-phenylprop-2-enenitrile is N#C/C(=C\c1ccccc1)S(=O)(=O)c1ccc(Br)cc1.
What is the InChIKey of (E)-2-(4-bromophenyl)sulfonyl-3-phenylprop-2-enenitrile?
The InChIKey is URUHWHSQYYNDDG-XNTDXEJSSA-N. The full InChI is InChI=1S/C15H10BrNO2S/c16-13-6-8-14(9-7-13)20(18,19)15(11-17)10-12-4-2-1-3-5-12/h1-10H/b15-10+.
What are the key properties of (E)-2-(4-bromophenyl)sulfonyl-3-phenylprop-2-enenitrile?
(E)-2-(4-bromophenyl)sulfonyl-3-phenylprop-2-enenitrile has a molecular weight of 348.22 g/mol, XLogP of 3.79, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-(4-bromophenyl)sulfonyl-3-phenylprop-2-enenitrile is sourced from PubChem (CID 6212979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).