2-(benzenesulfonyl)-3-(3,4-difluorophenyl)prop-2-enenitrile

C15H9F2NO2S — CID 71832957

IUPAC2-(benzenesulfonyl)-3-(3,4-difluorophenyl)prop-2-enenitrile
SMILESN#CC(=Cc1ccc(F)c(F)c1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C15H9F2NO2S/c16-14-7-6-11(9-15(14)17)8-13(10-18)21(19,20)12-4-2-1-3-5-12/h1-9H
InChIKeyRYTZDLJNEKAEIN-UHFFFAOYSA-N
MW305.31 g/mol
LogP3.30
Rot. Bonds3

About 2-(benzenesulfonyl)-3-(3,4-difluorophenyl)prop-2-enenitrile

2-(benzenesulfonyl)-3-(3,4-difluorophenyl)prop-2-enenitrile (PubChem CID 71832957) has the molecular formula C15H9F2NO2S and a molecular weight of 305.31 g/mol. Its IUPAC name is 2-(benzenesulfonyl)-3-(3,4-difluorophenyl)prop-2-enenitrile.

Molecular Properties

Compound Name2-(benzenesulfonyl)-3-(3,4-difluorophenyl)prop-2-enenitrile
PubChem CID71832957
Molecular FormulaC15H9F2NO2S
Molecular Weight305.31 g/mol
Exact Mass305.03
IUPAC Name2-(benzenesulfonyl)-3-(3,4-difluorophenyl)prop-2-enenitrile
SMILESN#CC(=Cc1ccc(F)c(F)c1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C15H9F2NO2S/c16-14-7-6-11(9-15(14)17)8-13(10-18)21(19,20)12-4-2-1-3-5-12/h1-9H
InChIKeyRYTZDLJNEKAEIN-UHFFFAOYSA-N
XLogP3.30
TPSA57.93 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.31
LogP ≤ 53.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-(benzenesulfonyl)-3-(3,4-difluorophenyl)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

(E)-2-(4-chlorophenyl)sulfonyl-3-(3,4-difluorophenyl)prop-2-enenitrile
CID 35770946
(E)-2-(benzenesulfonyl)-3-(3-bromo-4-fluorophenyl)prop-2-enenitrile
CID 1294948
2-(benzenesulfonyl)-3-[3-(trifluoromethyl)phenyl]prop-2-enenitrile
CID 5260710
3-[3-[2-cyano-2-(4-fluorophenyl)sulfonylethenyl]phenyl]-2-(4-fluorophenyl)sulfonylprop-2-enenitrile
CID 5094022
2-(benzenesulfonyl)-3-[4-(dimethylamino)phenyl]prop-2-enenitrile
CID 3479951
(Z)-2-(benzenesulfonyl)-3-(3-methoxyphenyl)prop-2-enenitrile
CID 733325
(E)-2-(benzenesulfonyl)-3-(2,4-dichlorophenyl)prop-2-enenitrile
CID 733311
2-(benzenesulfonyl)-3-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-enenitrile
CID 2956256
(Z)-2-(4-chlorophenyl)sulfonyl-3-(3-hydroxyphenyl)prop-2-enenitrile
CID 715460
(E)-2-(4-chlorophenyl)sulfonyl-3-(3-hydroxyphenyl)prop-2-enenitrile
CID 715458
(E)-2-(benzenesulfonyl)-3-[1-(2,4-difluorophenyl)pyrrol-3-yl]prop-2-enenitrile
CID 142674946
2-(4-fluorophenyl)sulfonyl-3-(3-methylphenyl)prop-2-enenitrile
CID 4017594

Frequently Asked Questions

What is the IUPAC name of 2-(benzenesulfonyl)-3-(3,4-difluorophenyl)prop-2-enenitrile?
The IUPAC name of 2-(benzenesulfonyl)-3-(3,4-difluorophenyl)prop-2-enenitrile (CID 71832957) is 2-(benzenesulfonyl)-3-(3,4-difluorophenyl)prop-2-enenitrile.
What is the SMILES notation for 2-(benzenesulfonyl)-3-(3,4-difluorophenyl)prop-2-enenitrile?
The canonical SMILES for 2-(benzenesulfonyl)-3-(3,4-difluorophenyl)prop-2-enenitrile is N#CC(=Cc1ccc(F)c(F)c1)S(=O)(=O)c1ccccc1.
What is the InChIKey of 2-(benzenesulfonyl)-3-(3,4-difluorophenyl)prop-2-enenitrile?
The InChIKey is RYTZDLJNEKAEIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H9F2NO2S/c16-14-7-6-11(9-15(14)17)8-13(10-18)21(19,20)12-4-2-1-3-5-12/h1-9H.
What are the key properties of 2-(benzenesulfonyl)-3-(3,4-difluorophenyl)prop-2-enenitrile?
2-(benzenesulfonyl)-3-(3,4-difluorophenyl)prop-2-enenitrile has a molecular weight of 305.31 g/mol, XLogP of 3.30, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(benzenesulfonyl)-3-(3,4-difluorophenyl)prop-2-enenitrile is sourced from PubChem (CID 71832957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).