3-[3-[2-cyano-2-(4-fluorophenyl)sulfonylethenyl]phenyl]-2-(4-fluorophenyl)sulfonylprop-2-enenitrile

C24H14F2N2O4S2 — CID 5094022

IUPAC3-[3-[2-cyano-2-(4-fluorophenyl)sulfonylethenyl]phenyl]-2-(4-fluorophenyl)sulfonylprop-2-enenitrile
SMILESN#CC(=Cc1cccc(C=C(C#N)S(=O)(=O)c2ccc(F)cc2)c1)S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C24H14F2N2O4S2/c25-19-4-8-21(9-5-19)33(29,30)23(15-27)13-17-2-1-3-18(12-17)14-24(16-28)34(31,32)22-10-6-20(26)7-11-22/h1-14H
InChIKeyWAPBNQWBCNQSBD-UHFFFAOYSA-N
MW496.52 g/mol
LogP4.64
Rot. Bonds6

About 3-[3-[2-cyano-2-(4-fluorophenyl)sulfonylethenyl]phenyl]-2-(4-fluorophenyl)sulfonylprop-2-enenitrile

3-[3-[2-cyano-2-(4-fluorophenyl)sulfonylethenyl]phenyl]-2-(4-fluorophenyl)sulfonylprop-2-enenitrile (PubChem CID 5094022) has the molecular formula C24H14F2N2O4S2 and a molecular weight of 496.52 g/mol. Its IUPAC name is 3-[3-[2-cyano-2-(4-fluorophenyl)sulfonylethenyl]phenyl]-2-(4-fluorophenyl)sulfonylprop-2-enenitrile.

Molecular Properties

Compound Name3-[3-[2-cyano-2-(4-fluorophenyl)sulfonylethenyl]phenyl]-2-(4-fluorophenyl)sulfonylprop-2-enenitrile
PubChem CID5094022
Molecular FormulaC24H14F2N2O4S2
Molecular Weight496.52 g/mol
Exact Mass496.04
IUPAC Name3-[3-[2-cyano-2-(4-fluorophenyl)sulfonylethenyl]phenyl]-2-(4-fluorophenyl)sulfonylprop-2-enenitrile
SMILESN#CC(=Cc1cccc(C=C(C#N)S(=O)(=O)c2ccc(F)cc2)c1)S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C24H14F2N2O4S2/c25-19-4-8-21(9-5-19)33(29,30)23(15-27)13-17-2-1-3-18(12-17)14-24(16-28)34(31,32)22-10-6-20(26)7-11-22/h1-14H
InChIKeyWAPBNQWBCNQSBD-UHFFFAOYSA-N
XLogP4.64
TPSA115.86 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.52
LogP ≤ 54.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-(4-fluorophenyl)sulfonyl-3-(3-methylphenyl)prop-2-enenitrile
CID 4017594
(E)-2-(4-fluorophenyl)sulfonyl-3-(4-hydroxy-3,5-dimethylphenyl)prop-2-enenitrile
CID 22000595
2-chloro-N-[3-[(E)-2-cyano-2-(4-fluorophenyl)sulfonylethenyl]phenyl]benzamide
CID 2096617
(Z)-2-(4-fluorophenyl)sulfonyl-3-thiophen-3-ylprop-2-enenitrile
CID 2479212
(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
2-(benzenesulfonyl)-3-(3,4-difluorophenyl)prop-2-enenitrile
CID 71832957
(E)-2-(4-chlorophenyl)sulfonyl-3-(3,4-difluorophenyl)prop-2-enenitrile
CID 35770946
2-(benzenesulfonyl)-3-[3-(trifluoromethyl)phenyl]prop-2-enenitrile
CID 5260710
(E)-3-(3-ethoxy-4-hydroxyphenyl)-2-(4-fluorophenyl)sulfonylprop-2-enenitrile
CID 22000602
(E)-3-(3-ethoxy-4-methoxyphenyl)-2-(4-fluorophenyl)sulfonylprop-2-enenitrile
CID 2677651
(E)-2-(benzenesulfonyl)-3-(3-bromo-4-fluorophenyl)prop-2-enenitrile
CID 1294948

Frequently Asked Questions

What is the IUPAC name of 3-[3-[2-cyano-2-(4-fluorophenyl)sulfonylethenyl]phenyl]-2-(4-fluorophenyl)sulfonylprop-2-enenitrile?
The IUPAC name of 3-[3-[2-cyano-2-(4-fluorophenyl)sulfonylethenyl]phenyl]-2-(4-fluorophenyl)sulfonylprop-2-enenitrile (CID 5094022) is 3-[3-[2-cyano-2-(4-fluorophenyl)sulfonylethenyl]phenyl]-2-(4-fluorophenyl)sulfonylprop-2-enenitrile.
What is the SMILES notation for 3-[3-[2-cyano-2-(4-fluorophenyl)sulfonylethenyl]phenyl]-2-(4-fluorophenyl)sulfonylprop-2-enenitrile?
The canonical SMILES for 3-[3-[2-cyano-2-(4-fluorophenyl)sulfonylethenyl]phenyl]-2-(4-fluorophenyl)sulfonylprop-2-enenitrile is N#CC(=Cc1cccc(C=C(C#N)S(=O)(=O)c2ccc(F)cc2)c1)S(=O)(=O)c1ccc(F)cc1.
What is the InChIKey of 3-[3-[2-cyano-2-(4-fluorophenyl)sulfonylethenyl]phenyl]-2-(4-fluorophenyl)sulfonylprop-2-enenitrile?
The InChIKey is WAPBNQWBCNQSBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H14F2N2O4S2/c25-19-4-8-21(9-5-19)33(29,30)23(15-27)13-17-2-1-3-18(12-17)14-24(16-28)34(31,32)22-10-6-20(26)7-11-22/h1-14H.
What are the key properties of 3-[3-[2-cyano-2-(4-fluorophenyl)sulfonylethenyl]phenyl]-2-(4-fluorophenyl)sulfonylprop-2-enenitrile?
3-[3-[2-cyano-2-(4-fluorophenyl)sulfonylethenyl]phenyl]-2-(4-fluorophenyl)sulfonylprop-2-enenitrile has a molecular weight of 496.52 g/mol, XLogP of 4.64, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[2-cyano-2-(4-fluorophenyl)sulfonylethenyl]phenyl]-2-(4-fluorophenyl)sulfonylprop-2-enenitrile is sourced from PubChem (CID 5094022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).