2-ethoxy-N-[3-oxo-2-[3-(trifluoromethylsulfonyl)phenyl]-1H-isoindol-4-yl]benzamide

C24H19F3N2O5S — CID 127024730

IUPAC2-ethoxy-N-[3-oxo-2-[3-(trifluoromethylsulfonyl)phenyl]-1H-isoindol-4-yl]benzamide
SMILESCCOc1ccccc1C(=O)Nc1cccc2c1C(=O)N(c1cccc(S(=O)(=O)C(F)(F)F)c1)C2
InChIInChI=1S/C24H19F3N2O5S/c1-2-34-20-12-4-3-10-18(20)22(30)28-19-11-5-7-15-14-29(23(31)21(15)19)16-8-6-9-17(13-16)35(32,33)24(25,26)27/h3-13H,2,14H2,1H3,(H,28,30)
InChIKeyHQELSSANPWBCNN-UHFFFAOYSA-N
MW504.49 g/mol
LogP4.79
Rot. Bonds6

About 2-ethoxy-N-[3-oxo-2-[3-(trifluoromethylsulfonyl)phenyl]-1H-isoindol-4-yl]benzamide

2-ethoxy-N-[3-oxo-2-[3-(trifluoromethylsulfonyl)phenyl]-1H-isoindol-4-yl]benzamide (PubChem CID 127024730) has the molecular formula C24H19F3N2O5S and a molecular weight of 504.49 g/mol. Its IUPAC name is 2-ethoxy-N-[3-oxo-2-[3-(trifluoromethylsulfonyl)phenyl]-1H-isoindol-4-yl]benzamide.

Molecular Properties

Compound Name2-ethoxy-N-[3-oxo-2-[3-(trifluoromethylsulfonyl)phenyl]-1H-isoindol-4-yl]benzamide
PubChem CID127024730
Molecular FormulaC24H19F3N2O5S
Molecular Weight504.49 g/mol
Exact Mass504.10
IUPAC Name2-ethoxy-N-[3-oxo-2-[3-(trifluoromethylsulfonyl)phenyl]-1H-isoindol-4-yl]benzamide
SMILESCCOc1ccccc1C(=O)Nc1cccc2c1C(=O)N(c1cccc(S(=O)(=O)C(F)(F)F)c1)C2
InChIInChI=1S/C24H19F3N2O5S/c1-2-34-20-12-4-3-10-18(20)22(30)28-19-11-5-7-15-14-29(23(31)21(15)19)16-8-6-9-17(13-16)35(32,33)24(25,26)27/h3-13H,2,14H2,1H3,(H,28,30)
InChIKeyHQELSSANPWBCNN-UHFFFAOYSA-N
XLogP4.79
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.49
LogP ≤ 54.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

7-[1-(2-ethoxyphenyl)ethenylamino]-2-(3-hydroxy-3-methylbutan-2-yl)-3H-isoindol-1-one
CID 163382239
2-ethoxy-N-(5,6,7,8-tetrahydronaphthalen-1-yl)benzamide
CID 16545688
2-ethoxy-N-(2-fluorophenyl)benzamide
CID 773674
N-[2-(difluoromethoxy)phenyl]-2-ethoxybenzamide
CID 17394090
2-ethoxy-N-[2-(3-hydroxy-3-methylbutan-2-yl)-3-oxo-1H-isoindol-4-yl]pyridine-3-carboxamide
CID 163382235
N-[5-chloro-2-(trifluoromethyl)phenyl]-2-ethoxybenzamide
CID 836677
2-ethoxy-N-[2-(4-phenylpiperazine-1-carbonyl)phenyl]benzamide
CID 17256713
N-(2-ethoxyphenyl)-2-(2-methoxyethoxy)benzamide
CID 15943045
2-ethoxy-N-(2-ethylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)benzamide
CID 16930837
N-[3-oxo-2-[3-(trifluoromethyl)phenyl]-1H-isoindol-4-yl]pyridine-3-carboxamide
CID 58578211
N-(2,4-dibromophenyl)-2-ethoxybenzamide
CID 3649234
N-(3-chloro-2-methylphenyl)-2-ethoxybenzamide
CID 723566

Frequently Asked Questions

What is the IUPAC name of 2-ethoxy-N-[3-oxo-2-[3-(trifluoromethylsulfonyl)phenyl]-1H-isoindol-4-yl]benzamide?
The IUPAC name of 2-ethoxy-N-[3-oxo-2-[3-(trifluoromethylsulfonyl)phenyl]-1H-isoindol-4-yl]benzamide (CID 127024730) is 2-ethoxy-N-[3-oxo-2-[3-(trifluoromethylsulfonyl)phenyl]-1H-isoindol-4-yl]benzamide.
What is the SMILES notation for 2-ethoxy-N-[3-oxo-2-[3-(trifluoromethylsulfonyl)phenyl]-1H-isoindol-4-yl]benzamide?
The canonical SMILES for 2-ethoxy-N-[3-oxo-2-[3-(trifluoromethylsulfonyl)phenyl]-1H-isoindol-4-yl]benzamide is CCOc1ccccc1C(=O)Nc1cccc2c1C(=O)N(c1cccc(S(=O)(=O)C(F)(F)F)c1)C2.
What is the InChIKey of 2-ethoxy-N-[3-oxo-2-[3-(trifluoromethylsulfonyl)phenyl]-1H-isoindol-4-yl]benzamide?
The InChIKey is HQELSSANPWBCNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19F3N2O5S/c1-2-34-20-12-4-3-10-18(20)22(30)28-19-11-5-7-15-14-29(23(31)21(15)19)16-8-6-9-17(13-16)35(32,33)24(25,26)27/h3-13H,2,14H2,1H3,(H,28,30).
What are the key properties of 2-ethoxy-N-[3-oxo-2-[3-(trifluoromethylsulfonyl)phenyl]-1H-isoindol-4-yl]benzamide?
2-ethoxy-N-[3-oxo-2-[3-(trifluoromethylsulfonyl)phenyl]-1H-isoindol-4-yl]benzamide has a molecular weight of 504.49 g/mol, XLogP of 4.79, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethoxy-N-[3-oxo-2-[3-(trifluoromethylsulfonyl)phenyl]-1H-isoindol-4-yl]benzamide is sourced from PubChem (CID 127024730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).