2-(2,5-dibromophenyl)sulfonyl-3-(2,4-dichlorophenyl)prop-2-enenitrile

C15H7Br2Cl2NO2S — CID 3287321

IUPAC2-(2,5-dibromophenyl)sulfonyl-3-(2,4-dichlorophenyl)prop-2-enenitrile
SMILESN#CC(=Cc1ccc(Cl)cc1Cl)S(=O)(=O)c1cc(Br)ccc1Br
InChIInChI=1S/C15H7Br2Cl2NO2S/c16-10-2-4-13(17)15(6-10)23(21,22)12(8-20)5-9-1-3-11(18)7-14(9)19/h1-7H
InChIKeyVMRCDXKEZAGMOJ-UHFFFAOYSA-N
MW496.01 g/mol
LogP5.86
Rot. Bonds3

About 2-(2,5-dibromophenyl)sulfonyl-3-(2,4-dichlorophenyl)prop-2-enenitrile

2-(2,5-dibromophenyl)sulfonyl-3-(2,4-dichlorophenyl)prop-2-enenitrile (PubChem CID 3287321) has the molecular formula C15H7Br2Cl2NO2S and a molecular weight of 496.01 g/mol. Its IUPAC name is 2-(2,5-dibromophenyl)sulfonyl-3-(2,4-dichlorophenyl)prop-2-enenitrile.

Molecular Properties

Compound Name2-(2,5-dibromophenyl)sulfonyl-3-(2,4-dichlorophenyl)prop-2-enenitrile
PubChem CID3287321
Molecular FormulaC15H7Br2Cl2NO2S
Molecular Weight496.01 g/mol
Exact Mass492.79
IUPAC Name2-(2,5-dibromophenyl)sulfonyl-3-(2,4-dichlorophenyl)prop-2-enenitrile
SMILESN#CC(=Cc1ccc(Cl)cc1Cl)S(=O)(=O)c1cc(Br)ccc1Br
InChIInChI=1S/C15H7Br2Cl2NO2S/c16-10-2-4-13(17)15(6-10)23(21,22)12(8-20)5-9-1-3-11(18)7-14(9)19/h1-7H
InChIKeyVMRCDXKEZAGMOJ-UHFFFAOYSA-N
XLogP5.86
TPSA57.93 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.01
LogP ≤ 55.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(2,5-dibromophenyl)sulfonyl-3-(2,4-dichlorophenyl)prop-2-enenitrile?
The IUPAC name of 2-(2,5-dibromophenyl)sulfonyl-3-(2,4-dichlorophenyl)prop-2-enenitrile (CID 3287321) is 2-(2,5-dibromophenyl)sulfonyl-3-(2,4-dichlorophenyl)prop-2-enenitrile.
What is the SMILES notation for 2-(2,5-dibromophenyl)sulfonyl-3-(2,4-dichlorophenyl)prop-2-enenitrile?
The canonical SMILES for 2-(2,5-dibromophenyl)sulfonyl-3-(2,4-dichlorophenyl)prop-2-enenitrile is N#CC(=Cc1ccc(Cl)cc1Cl)S(=O)(=O)c1cc(Br)ccc1Br.
What is the InChIKey of 2-(2,5-dibromophenyl)sulfonyl-3-(2,4-dichlorophenyl)prop-2-enenitrile?
The InChIKey is VMRCDXKEZAGMOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H7Br2Cl2NO2S/c16-10-2-4-13(17)15(6-10)23(21,22)12(8-20)5-9-1-3-11(18)7-14(9)19/h1-7H.
What are the key properties of 2-(2,5-dibromophenyl)sulfonyl-3-(2,4-dichlorophenyl)prop-2-enenitrile?
2-(2,5-dibromophenyl)sulfonyl-3-(2,4-dichlorophenyl)prop-2-enenitrile has a molecular weight of 496.01 g/mol, XLogP of 5.86, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,5-dibromophenyl)sulfonyl-3-(2,4-dichlorophenyl)prop-2-enenitrile is sourced from PubChem (CID 3287321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).