2-[4-[(E)-2-(2,4-difluorophenyl)ethenyl]phenyl]sulfonyl-3-methylbenzamide

C22H17F2NO3S — CID 21099431

IUPAC2-[4-[(E)-2-(2,4-difluorophenyl)ethenyl]phenyl]sulfonyl-3-methylbenzamide
SMILESCc1cccc(C(N)=O)c1S(=O)(=O)c1ccc(/C=C/c2ccc(F)cc2F)cc1
InChIInChI=1S/C22H17F2NO3S/c1-14-3-2-4-19(22(25)26)21(14)29(27,28)18-11-6-15(7-12-18)5-8-16-9-10-17(23)13-20(16)24/h2-13H,1H3,(H2,25,26)/b8-5+
InChIKeyNZBIDYHTCWHBAH-VMPITWQZSA-N
MW413.45 g/mol
LogP4.38
Rot. Bonds5

About 2-[4-[(E)-2-(2,4-difluorophenyl)ethenyl]phenyl]sulfonyl-3-methylbenzamide

2-[4-[(E)-2-(2,4-difluorophenyl)ethenyl]phenyl]sulfonyl-3-methylbenzamide (PubChem CID 21099431) has the molecular formula C22H17F2NO3S and a molecular weight of 413.45 g/mol. Its IUPAC name is 2-[4-[(E)-2-(2,4-difluorophenyl)ethenyl]phenyl]sulfonyl-3-methylbenzamide.

Molecular Properties

Compound Name2-[4-[(E)-2-(2,4-difluorophenyl)ethenyl]phenyl]sulfonyl-3-methylbenzamide
PubChem CID21099431
Molecular FormulaC22H17F2NO3S
Molecular Weight413.45 g/mol
Exact Mass413.09
IUPAC Name2-[4-[(E)-2-(2,4-difluorophenyl)ethenyl]phenyl]sulfonyl-3-methylbenzamide
SMILESCc1cccc(C(N)=O)c1S(=O)(=O)c1ccc(/C=C/c2ccc(F)cc2F)cc1
InChIInChI=1S/C22H17F2NO3S/c1-14-3-2-4-19(22(25)26)21(14)29(27,28)18-11-6-15(7-12-18)5-8-16-9-10-17(23)13-20(16)24/h2-13H,1H3,(H2,25,26)/b8-5+
InChIKeyNZBIDYHTCWHBAH-VMPITWQZSA-N
XLogP4.38
TPSA77.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.45
LogP ≤ 54.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[(E)-2-(2,4-difluorophenyl)ethenyl]phenyl]sulfonyl-3-methylbenzamide?
The IUPAC name of 2-[4-[(E)-2-(2,4-difluorophenyl)ethenyl]phenyl]sulfonyl-3-methylbenzamide (CID 21099431) is 2-[4-[(E)-2-(2,4-difluorophenyl)ethenyl]phenyl]sulfonyl-3-methylbenzamide.
What is the SMILES notation for 2-[4-[(E)-2-(2,4-difluorophenyl)ethenyl]phenyl]sulfonyl-3-methylbenzamide?
The canonical SMILES for 2-[4-[(E)-2-(2,4-difluorophenyl)ethenyl]phenyl]sulfonyl-3-methylbenzamide is Cc1cccc(C(N)=O)c1S(=O)(=O)c1ccc(/C=C/c2ccc(F)cc2F)cc1.
What is the InChIKey of 2-[4-[(E)-2-(2,4-difluorophenyl)ethenyl]phenyl]sulfonyl-3-methylbenzamide?
The InChIKey is NZBIDYHTCWHBAH-VMPITWQZSA-N. The full InChI is InChI=1S/C22H17F2NO3S/c1-14-3-2-4-19(22(25)26)21(14)29(27,28)18-11-6-15(7-12-18)5-8-16-9-10-17(23)13-20(16)24/h2-13H,1H3,(H2,25,26)/b8-5+.
What are the key properties of 2-[4-[(E)-2-(2,4-difluorophenyl)ethenyl]phenyl]sulfonyl-3-methylbenzamide?
2-[4-[(E)-2-(2,4-difluorophenyl)ethenyl]phenyl]sulfonyl-3-methylbenzamide has a molecular weight of 413.45 g/mol, XLogP of 4.38, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(E)-2-(2,4-difluorophenyl)ethenyl]phenyl]sulfonyl-3-methylbenzamide is sourced from PubChem (CID 21099431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).