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

C22H17F2NO3S — CID 68532855

IUPAC2-[4-[2-(2,4-difluorophenyl)ethenyl]-3-methylphenyl]sulfonylbenzamide
SMILESCc1cc(S(=O)(=O)c2ccccc2C(N)=O)ccc1C=Cc1ccc(F)cc1F
InChIInChI=1S/C22H17F2NO3S/c1-14-12-18(29(27,28)21-5-3-2-4-19(21)22(25)26)11-9-15(14)6-7-16-8-10-17(23)13-20(16)24/h2-13H,1H3,(H2,25,26)
InChIKeyBHSGUUFFSHFWKS-UHFFFAOYSA-N
MW413.45 g/mol
LogP4.38
Rot. Bonds5

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

2-[4-[2-(2,4-difluorophenyl)ethenyl]-3-methylphenyl]sulfonylbenzamide (PubChem CID 68532855) has the molecular formula C22H17F2NO3S and a molecular weight of 413.45 g/mol. Its IUPAC name is 2-[4-[2-(2,4-difluorophenyl)ethenyl]-3-methylphenyl]sulfonylbenzamide.

Molecular Properties

Compound Name2-[4-[2-(2,4-difluorophenyl)ethenyl]-3-methylphenyl]sulfonylbenzamide
PubChem CID68532855
Molecular FormulaC22H17F2NO3S
Molecular Weight413.45 g/mol
Exact Mass413.09
IUPAC Name2-[4-[2-(2,4-difluorophenyl)ethenyl]-3-methylphenyl]sulfonylbenzamide
SMILESCc1cc(S(=O)(=O)c2ccccc2C(N)=O)ccc1C=Cc1ccc(F)cc1F
InChIInChI=1S/C22H17F2NO3S/c1-14-12-18(29(27,28)21-5-3-2-4-19(21)22(25)26)11-9-15(14)6-7-16-8-10-17(23)13-20(16)24/h2-13H,1H3,(H2,25,26)
InChIKeyBHSGUUFFSHFWKS-UHFFFAOYSA-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-[2-(2,4-difluorophenyl)ethenyl]-3-methylphenyl]sulfonylbenzamide?
The IUPAC name of 2-[4-[2-(2,4-difluorophenyl)ethenyl]-3-methylphenyl]sulfonylbenzamide (CID 68532855) is 2-[4-[2-(2,4-difluorophenyl)ethenyl]-3-methylphenyl]sulfonylbenzamide.
What is the SMILES notation for 2-[4-[2-(2,4-difluorophenyl)ethenyl]-3-methylphenyl]sulfonylbenzamide?
The canonical SMILES for 2-[4-[2-(2,4-difluorophenyl)ethenyl]-3-methylphenyl]sulfonylbenzamide is Cc1cc(S(=O)(=O)c2ccccc2C(N)=O)ccc1C=Cc1ccc(F)cc1F.
What is the InChIKey of 2-[4-[2-(2,4-difluorophenyl)ethenyl]-3-methylphenyl]sulfonylbenzamide?
The InChIKey is BHSGUUFFSHFWKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17F2NO3S/c1-14-12-18(29(27,28)21-5-3-2-4-19(21)22(25)26)11-9-15(14)6-7-16-8-10-17(23)13-20(16)24/h2-13H,1H3,(H2,25,26).
What are the key properties of 2-[4-[2-(2,4-difluorophenyl)ethenyl]-3-methylphenyl]sulfonylbenzamide?
2-[4-[2-(2,4-difluorophenyl)ethenyl]-3-methylphenyl]sulfonylbenzamide 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-[2-(2,4-difluorophenyl)ethenyl]-3-methylphenyl]sulfonylbenzamide is sourced from PubChem (CID 68532855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).