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

C21H15F2NO3S — CID 21099486

IUPAC3-[4-[(E)-2-(2,4-difluorophenyl)ethenyl]phenyl]sulfonylbenzamide
SMILESNC(=O)c1cccc(S(=O)(=O)c2ccc(/C=C/c3ccc(F)cc3F)cc2)c1
InChIInChI=1S/C21H15F2NO3S/c22-17-9-8-15(20(23)13-17)7-4-14-5-10-18(11-6-14)28(26,27)19-3-1-2-16(12-19)21(24)25/h1-13H,(H2,24,25)/b7-4+
InChIKeyCJYNZADQWSGLAG-QPJJXVBHSA-N
MW399.42 g/mol
LogP4.07
Rot. Bonds5

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

3-[4-[(E)-2-(2,4-difluorophenyl)ethenyl]phenyl]sulfonylbenzamide (PubChem CID 21099486) has the molecular formula C21H15F2NO3S and a molecular weight of 399.42 g/mol. Its IUPAC name is 3-[4-[(E)-2-(2,4-difluorophenyl)ethenyl]phenyl]sulfonylbenzamide.

Molecular Properties

Compound Name3-[4-[(E)-2-(2,4-difluorophenyl)ethenyl]phenyl]sulfonylbenzamide
PubChem CID21099486
Molecular FormulaC21H15F2NO3S
Molecular Weight399.42 g/mol
Exact Mass399.07
IUPAC Name3-[4-[(E)-2-(2,4-difluorophenyl)ethenyl]phenyl]sulfonylbenzamide
SMILESNC(=O)c1cccc(S(=O)(=O)c2ccc(/C=C/c3ccc(F)cc3F)cc2)c1
InChIInChI=1S/C21H15F2NO3S/c22-17-9-8-15(20(23)13-17)7-4-14-5-10-18(11-6-14)28(26,27)19-3-1-2-16(12-19)21(24)25/h1-13H,(H2,24,25)/b7-4+
InChIKeyCJYNZADQWSGLAG-QPJJXVBHSA-N
XLogP4.07
TPSA77.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.42
LogP ≤ 54.07
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 3-[4-[(E)-2-(2,4-difluorophenyl)ethenyl]phenyl]sulfonylbenzamide?
The IUPAC name of 3-[4-[(E)-2-(2,4-difluorophenyl)ethenyl]phenyl]sulfonylbenzamide (CID 21099486) is 3-[4-[(E)-2-(2,4-difluorophenyl)ethenyl]phenyl]sulfonylbenzamide.
What is the SMILES notation for 3-[4-[(E)-2-(2,4-difluorophenyl)ethenyl]phenyl]sulfonylbenzamide?
The canonical SMILES for 3-[4-[(E)-2-(2,4-difluorophenyl)ethenyl]phenyl]sulfonylbenzamide is NC(=O)c1cccc(S(=O)(=O)c2ccc(/C=C/c3ccc(F)cc3F)cc2)c1.
What is the InChIKey of 3-[4-[(E)-2-(2,4-difluorophenyl)ethenyl]phenyl]sulfonylbenzamide?
The InChIKey is CJYNZADQWSGLAG-QPJJXVBHSA-N. The full InChI is InChI=1S/C21H15F2NO3S/c22-17-9-8-15(20(23)13-17)7-4-14-5-10-18(11-6-14)28(26,27)19-3-1-2-16(12-19)21(24)25/h1-13H,(H2,24,25)/b7-4+.
What are the key properties of 3-[4-[(E)-2-(2,4-difluorophenyl)ethenyl]phenyl]sulfonylbenzamide?
3-[4-[(E)-2-(2,4-difluorophenyl)ethenyl]phenyl]sulfonylbenzamide has a molecular weight of 399.42 g/mol, XLogP of 4.07, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(E)-2-(2,4-difluorophenyl)ethenyl]phenyl]sulfonylbenzamide is sourced from PubChem (CID 21099486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).