2-(2,5-dibromophenyl)sulfonyl-3-[2-(difluoromethoxy)phenyl]prop-2-enenitrile

C16H9Br2F2NO3S — CID 5214655

IUPAC2-(2,5-dibromophenyl)sulfonyl-3-[2-(difluoromethoxy)phenyl]prop-2-enenitrile
SMILESN#CC(=Cc1ccccc1OC(F)F)S(=O)(=O)c1cc(Br)ccc1Br
InChIInChI=1S/C16H9Br2F2NO3S/c17-11-5-6-13(18)15(8-11)25(22,23)12(9-21)7-10-3-1-2-4-14(10)24-16(19)20/h1-8,16H
InChIKeyZNTZIESZQZRIKH-UHFFFAOYSA-N
MW493.12 g/mol
LogP5.15
Rot. Bonds5

About 2-(2,5-dibromophenyl)sulfonyl-3-[2-(difluoromethoxy)phenyl]prop-2-enenitrile

2-(2,5-dibromophenyl)sulfonyl-3-[2-(difluoromethoxy)phenyl]prop-2-enenitrile (PubChem CID 5214655) has the molecular formula C16H9Br2F2NO3S and a molecular weight of 493.12 g/mol. Its IUPAC name is 2-(2,5-dibromophenyl)sulfonyl-3-[2-(difluoromethoxy)phenyl]prop-2-enenitrile.

Molecular Properties

Compound Name2-(2,5-dibromophenyl)sulfonyl-3-[2-(difluoromethoxy)phenyl]prop-2-enenitrile
PubChem CID5214655
Molecular FormulaC16H9Br2F2NO3S
Molecular Weight493.12 g/mol
Exact Mass490.86
IUPAC Name2-(2,5-dibromophenyl)sulfonyl-3-[2-(difluoromethoxy)phenyl]prop-2-enenitrile
SMILESN#CC(=Cc1ccccc1OC(F)F)S(=O)(=O)c1cc(Br)ccc1Br
InChIInChI=1S/C16H9Br2F2NO3S/c17-11-5-6-13(18)15(8-11)25(22,23)12(9-21)7-10-3-1-2-4-14(10)24-16(19)20/h1-8,16H
InChIKeyZNTZIESZQZRIKH-UHFFFAOYSA-N
XLogP5.15
TPSA67.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.12
LogP ≤ 55.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-(2,5-dibromophenyl)sulfonyl-3-[2-(difluoromethoxy)phenyl]prop-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

(Z)-3-[2,4-bis(difluoromethoxy)phenyl]-2-(2,5-dibromophenyl)sulfonylprop-2-enenitrile
CID 2416762
(E)-2-(2,5-dibromophenyl)sulfonyl-3-(2-fluorophenyl)prop-2-enenitrile
CID 2436687
2-(2,5-dibromophenyl)sulfonyl-3-[4-(difluoromethoxy)phenyl]prop-2-enenitrile
CID 3606233
2-(4-chlorophenyl)sulfonyl-3-[2-(difluoromethoxy)phenyl]prop-2-enenitrile
CID 3448024
2-(2,5-dibromophenyl)sulfonyl-3-(2,4-dichlorophenyl)prop-2-enenitrile
CID 3287321
(E)-2-(benzenesulfonyl)-3-(2-propan-2-yloxyphenyl)prop-2-enenitrile
CID 978051
2-(benzenesulfonyl)-3-[2-[(4-bromophenyl)methoxy]phenyl]prop-2-enenitrile
CID 1186432
(E)-2-(2,5-dibromophenyl)sulfonyl-3-(4-ethoxyphenyl)prop-2-enenitrile
CID 35770965
2,6-dibromo-4-[(E)-2-[2-(difluoromethoxy)phenyl]ethenyl]phenol
CID 45258033
(Z)-2-benzoyl-3-[2-(difluoromethoxy)phenyl]prop-2-enenitrile
CID 74766181
(E)-2-(4-bromophenyl)sulfonyl-3-(2-fluorophenyl)prop-2-enenitrile
CID 9042055
3-[2-[(4-bromophenyl)methoxy]phenyl]-2-(4-methylphenyl)sulfonylprop-2-enenitrile
CID 4162653

Frequently Asked Questions

What is the IUPAC name of 2-(2,5-dibromophenyl)sulfonyl-3-[2-(difluoromethoxy)phenyl]prop-2-enenitrile?
The IUPAC name of 2-(2,5-dibromophenyl)sulfonyl-3-[2-(difluoromethoxy)phenyl]prop-2-enenitrile (CID 5214655) is 2-(2,5-dibromophenyl)sulfonyl-3-[2-(difluoromethoxy)phenyl]prop-2-enenitrile.
What is the SMILES notation for 2-(2,5-dibromophenyl)sulfonyl-3-[2-(difluoromethoxy)phenyl]prop-2-enenitrile?
The canonical SMILES for 2-(2,5-dibromophenyl)sulfonyl-3-[2-(difluoromethoxy)phenyl]prop-2-enenitrile is N#CC(=Cc1ccccc1OC(F)F)S(=O)(=O)c1cc(Br)ccc1Br.
What is the InChIKey of 2-(2,5-dibromophenyl)sulfonyl-3-[2-(difluoromethoxy)phenyl]prop-2-enenitrile?
The InChIKey is ZNTZIESZQZRIKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H9Br2F2NO3S/c17-11-5-6-13(18)15(8-11)25(22,23)12(9-21)7-10-3-1-2-4-14(10)24-16(19)20/h1-8,16H.
What are the key properties of 2-(2,5-dibromophenyl)sulfonyl-3-[2-(difluoromethoxy)phenyl]prop-2-enenitrile?
2-(2,5-dibromophenyl)sulfonyl-3-[2-(difluoromethoxy)phenyl]prop-2-enenitrile has a molecular weight of 493.12 g/mol, XLogP of 5.15, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,5-dibromophenyl)sulfonyl-3-[2-(difluoromethoxy)phenyl]prop-2-enenitrile is sourced from PubChem (CID 5214655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).