N-[3-(1,3-dioxoisoindol-2-yl)phenyl]-2-(trifluoromethylsulfanyl)benzamide

C22H13F3N2O3S — CID 56508199

IUPACN-[3-(1,3-dioxoisoindol-2-yl)phenyl]-2-(trifluoromethylsulfanyl)benzamide
SMILESO=C(Nc1cccc(N2C(=O)c3ccccc3C2=O)c1)c1ccccc1SC(F)(F)F
InChIInChI=1S/C22H13F3N2O3S/c23-22(24,25)31-18-11-4-3-10-17(18)19(28)26-13-6-5-7-14(12-13)27-20(29)15-8-1-2-9-16(15)21(27)30/h1-12H,(H,26,28)
InChIKeyBHSVKVYWGWVGFD-UHFFFAOYSA-N
MW442.42 g/mol
LogP5.35
Rot. Bonds4

About N-[3-(1,3-dioxoisoindol-2-yl)phenyl]-2-(trifluoromethylsulfanyl)benzamide

N-[3-(1,3-dioxoisoindol-2-yl)phenyl]-2-(trifluoromethylsulfanyl)benzamide (PubChem CID 56508199) has the molecular formula C22H13F3N2O3S and a molecular weight of 442.42 g/mol. Its IUPAC name is N-[3-(1,3-dioxoisoindol-2-yl)phenyl]-2-(trifluoromethylsulfanyl)benzamide.

Molecular Properties

Compound NameN-[3-(1,3-dioxoisoindol-2-yl)phenyl]-2-(trifluoromethylsulfanyl)benzamide
PubChem CID56508199
Molecular FormulaC22H13F3N2O3S
Molecular Weight442.42 g/mol
Exact Mass442.06
IUPAC NameN-[3-(1,3-dioxoisoindol-2-yl)phenyl]-2-(trifluoromethylsulfanyl)benzamide
SMILESO=C(Nc1cccc(N2C(=O)c3ccccc3C2=O)c1)c1ccccc1SC(F)(F)F
InChIInChI=1S/C22H13F3N2O3S/c23-22(24,25)31-18-11-4-3-10-17(18)19(28)26-13-6-5-7-14(12-13)27-20(29)15-8-1-2-9-16(15)21(27)30/h1-12H,(H,26,28)
InChIKeyBHSVKVYWGWVGFD-UHFFFAOYSA-N
XLogP5.35
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.42
LogP ≤ 55.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2,4-dichloro-N-[3-(1,3-dioxoisoindol-2-yl)phenyl]-5-fluorobenzamide
CID 56506673
N-[3-(1,3-dioxoisoindol-2-yl)phenyl]-2,2-dimethylpropanamide
CID 960947
N-[3-(1,3-dioxoisoindol-2-yl)phenyl]-2-pyrrolidin-1-ylpyridine-3-carboxamide
CID 56508446
N-[3-(1,3-dioxoisoindol-2-yl)phenyl]-2-(ethylsulfonylamino)benzamide
CID 56509709
N-(4-acetamidophenyl)-2-(trifluoromethylsulfanyl)benzamide
CID 55604501
N-[3-(1,3-dioxoisoindol-2-yl)phenyl]-4-pyrrol-1-ylbenzamide
CID 56507056
N-[3-(cyanomethoxy)phenyl]-2-(trifluoromethylsulfanyl)benzamide
CID 55800264
N-[3-(1,3-dioxoisoindol-2-yl)phenyl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 56509455
N-(2-oxo-3H-1,3-benzoxazol-5-yl)-2-(trifluoromethylsulfanyl)benzamide
CID 39568217
N-[3-(1,3-dioxoisoindol-2-yl)phenyl]-2-propan-2-ylsulfonylpropanamide
CID 56507418
N-[3-(1,3-dioxoisoindol-2-yl)phenyl]-4-(ethylsulfanylmethyl)benzamide
CID 56507674
tert-butyl N-[(2R)-1-[3-(1,3-dioxoisoindol-2-yl)anilino]-1-oxopropan-2-yl]carbamate
CID 56509967

Frequently Asked Questions

What is the IUPAC name of N-[3-(1,3-dioxoisoindol-2-yl)phenyl]-2-(trifluoromethylsulfanyl)benzamide?
The IUPAC name of N-[3-(1,3-dioxoisoindol-2-yl)phenyl]-2-(trifluoromethylsulfanyl)benzamide (CID 56508199) is N-[3-(1,3-dioxoisoindol-2-yl)phenyl]-2-(trifluoromethylsulfanyl)benzamide.
What is the SMILES notation for N-[3-(1,3-dioxoisoindol-2-yl)phenyl]-2-(trifluoromethylsulfanyl)benzamide?
The canonical SMILES for N-[3-(1,3-dioxoisoindol-2-yl)phenyl]-2-(trifluoromethylsulfanyl)benzamide is O=C(Nc1cccc(N2C(=O)c3ccccc3C2=O)c1)c1ccccc1SC(F)(F)F.
What is the InChIKey of N-[3-(1,3-dioxoisoindol-2-yl)phenyl]-2-(trifluoromethylsulfanyl)benzamide?
The InChIKey is BHSVKVYWGWVGFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H13F3N2O3S/c23-22(24,25)31-18-11-4-3-10-17(18)19(28)26-13-6-5-7-14(12-13)27-20(29)15-8-1-2-9-16(15)21(27)30/h1-12H,(H,26,28).
What are the key properties of N-[3-(1,3-dioxoisoindol-2-yl)phenyl]-2-(trifluoromethylsulfanyl)benzamide?
N-[3-(1,3-dioxoisoindol-2-yl)phenyl]-2-(trifluoromethylsulfanyl)benzamide has a molecular weight of 442.42 g/mol, XLogP of 5.35, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(1,3-dioxoisoindol-2-yl)phenyl]-2-(trifluoromethylsulfanyl)benzamide is sourced from PubChem (CID 56508199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).