3-[6-(2,4-difluorophenyl)-1-oxo-2,3-dihydroisoindol-5-yl]-N-methylbenzenesulfonamide

C21H16F2N2O3S — CID 171097918

IUPAC3-[6-(2,4-difluorophenyl)-1-oxo-2,3-dihydroisoindol-5-yl]-N-methylbenzenesulfonamide
SMILESCNS(=O)(=O)c1cccc(-c2cc3c(cc2-c2ccc(F)cc2F)C(=O)NC3)c1
InChIInChI=1S/C21H16F2N2O3S/c1-24-29(27,28)15-4-2-3-12(7-15)17-8-13-11-25-21(26)18(13)10-19(17)16-6-5-14(22)9-20(16)23/h2-10,24H,11H2,1H3,(H,25,26)
InChIKeyRRGGASQSBBWXRK-UHFFFAOYSA-N
MW414.43 g/mol
LogP3.45
Rot. Bonds4

About 3-[6-(2,4-difluorophenyl)-1-oxo-2,3-dihydroisoindol-5-yl]-N-methylbenzenesulfonamide

3-[6-(2,4-difluorophenyl)-1-oxo-2,3-dihydroisoindol-5-yl]-N-methylbenzenesulfonamide (PubChem CID 171097918) has the molecular formula C21H16F2N2O3S and a molecular weight of 414.43 g/mol. Its IUPAC name is 3-[6-(2,4-difluorophenyl)-1-oxo-2,3-dihydroisoindol-5-yl]-N-methylbenzenesulfonamide.

Molecular Properties

Compound Name3-[6-(2,4-difluorophenyl)-1-oxo-2,3-dihydroisoindol-5-yl]-N-methylbenzenesulfonamide
PubChem CID171097918
Molecular FormulaC21H16F2N2O3S
Molecular Weight414.43 g/mol
Exact Mass414.08
IUPAC Name3-[6-(2,4-difluorophenyl)-1-oxo-2,3-dihydroisoindol-5-yl]-N-methylbenzenesulfonamide
SMILESCNS(=O)(=O)c1cccc(-c2cc3c(cc2-c2ccc(F)cc2F)C(=O)NC3)c1
InChIInChI=1S/C21H16F2N2O3S/c1-24-29(27,28)15-4-2-3-12(7-15)17-8-13-11-25-21(26)18(13)10-19(17)16-6-5-14(22)9-20(16)23/h2-10,24H,11H2,1H3,(H,25,26)
InChIKeyRRGGASQSBBWXRK-UHFFFAOYSA-N
XLogP3.45
TPSA75.27 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.43
LogP ≤ 53.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[6-(2,4-difluorophenyl)-1-oxo-2,3-dihydroisoindol-5-yl]-N-methylbenzenesulfonamide?
The IUPAC name of 3-[6-(2,4-difluorophenyl)-1-oxo-2,3-dihydroisoindol-5-yl]-N-methylbenzenesulfonamide (CID 171097918) is 3-[6-(2,4-difluorophenyl)-1-oxo-2,3-dihydroisoindol-5-yl]-N-methylbenzenesulfonamide.
What is the SMILES notation for 3-[6-(2,4-difluorophenyl)-1-oxo-2,3-dihydroisoindol-5-yl]-N-methylbenzenesulfonamide?
The canonical SMILES for 3-[6-(2,4-difluorophenyl)-1-oxo-2,3-dihydroisoindol-5-yl]-N-methylbenzenesulfonamide is CNS(=O)(=O)c1cccc(-c2cc3c(cc2-c2ccc(F)cc2F)C(=O)NC3)c1.
What is the InChIKey of 3-[6-(2,4-difluorophenyl)-1-oxo-2,3-dihydroisoindol-5-yl]-N-methylbenzenesulfonamide?
The InChIKey is RRGGASQSBBWXRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16F2N2O3S/c1-24-29(27,28)15-4-2-3-12(7-15)17-8-13-11-25-21(26)18(13)10-19(17)16-6-5-14(22)9-20(16)23/h2-10,24H,11H2,1H3,(H,25,26).
What are the key properties of 3-[6-(2,4-difluorophenyl)-1-oxo-2,3-dihydroisoindol-5-yl]-N-methylbenzenesulfonamide?
3-[6-(2,4-difluorophenyl)-1-oxo-2,3-dihydroisoindol-5-yl]-N-methylbenzenesulfonamide has a molecular weight of 414.43 g/mol, XLogP of 3.45, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-(2,4-difluorophenyl)-1-oxo-2,3-dihydroisoindol-5-yl]-N-methylbenzenesulfonamide is sourced from PubChem (CID 171097918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).