5-(7-tert-butylsulfonyl-2-oxoheptyl)-2-[4-(trifluoromethyl)phenyl]isoindole-1,3-dione

C26H28F3NO5S — CID 58144523

IUPAC5-(7-tert-butylsulfonyl-2-oxoheptyl)-2-[4-(trifluoromethyl)phenyl]isoindole-1,3-dione
SMILESCC(C)(C)S(=O)(=O)CCCCCC(=O)Cc1ccc2c(c1)C(=O)N(c1ccc(C(F)(F)F)cc1)C2=O
InChIInChI=1S/C26H28F3NO5S/c1-25(2,3)36(34,35)14-6-4-5-7-20(31)15-17-8-13-21-22(16-17)24(33)30(23(21)32)19-11-9-18(10-12-19)26(27,28)29/h8-13,16H,4-7,14-15H2,1-3H3
InChIKeyWSCUXHWAJXXADG-UHFFFAOYSA-N
MW523.57 g/mol
LogP5.39
Rot. Bonds9

About 5-(7-tert-butylsulfonyl-2-oxoheptyl)-2-[4-(trifluoromethyl)phenyl]isoindole-1,3-dione

5-(7-tert-butylsulfonyl-2-oxoheptyl)-2-[4-(trifluoromethyl)phenyl]isoindole-1,3-dione (PubChem CID 58144523) has the molecular formula C26H28F3NO5S and a molecular weight of 523.57 g/mol. Its IUPAC name is 5-(7-tert-butylsulfonyl-2-oxoheptyl)-2-[4-(trifluoromethyl)phenyl]isoindole-1,3-dione.

Molecular Properties

Compound Name5-(7-tert-butylsulfonyl-2-oxoheptyl)-2-[4-(trifluoromethyl)phenyl]isoindole-1,3-dione
PubChem CID58144523
Molecular FormulaC26H28F3NO5S
Molecular Weight523.57 g/mol
Exact Mass523.16
IUPAC Name5-(7-tert-butylsulfonyl-2-oxoheptyl)-2-[4-(trifluoromethyl)phenyl]isoindole-1,3-dione
SMILESCC(C)(C)S(=O)(=O)CCCCCC(=O)Cc1ccc2c(c1)C(=O)N(c1ccc(C(F)(F)F)cc1)C2=O
InChIInChI=1S/C26H28F3NO5S/c1-25(2,3)36(34,35)14-6-4-5-7-20(31)15-17-8-13-21-22(16-17)24(33)30(23(21)32)19-11-9-18(10-12-19)26(27,28)29/h8-13,16H,4-7,14-15H2,1-3H3
InChIKeyWSCUXHWAJXXADG-UHFFFAOYSA-N
XLogP5.39
TPSA88.59 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.57
LogP ≤ 55.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 5-(7-tert-butylsulfonyl-2-oxoheptyl)-2-[4-(trifluoromethyl)phenyl]isoindole-1,3-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-Methyl-2-[4-(trifluoromethyl)phenyl]isoindole-1,3-dione
CID 53392516
2-Phenyl-5-(2,2,2-trifluoroethyl)isoindole-1,3-dione
CID 101810460
2-(benzylsulfonyl)-N-(1,3-dioxoisoindolin-5-yl)acetamide
CID 41582066
4-(benzylsulfonyl)-N-(1,3-dioxoisoindolin-5-yl)butanamide
CID 41611870
2-{[4-(1,3-dioxobenzo[c]azolidin-2-yl)butyl]sulfonyl}-N-(4-fluorophenyl)acetam ide
CID 1580223
N-(1,1-Dioxido-2,3-dihydro-3-thiophenyl)-N-(4-fluorophenyl)-3,4-dimethylbenzamide
CID 2979846
1-N-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-methylphenyl]-3-methyl-2-N-(2-methyl-1-methylsulfonylpropan-2-yl)benzene-1,2-dicarboxamide
CID 11722194
2-[4-(1,1,1,2,3,3,3-Heptafluoropropan-2-yl)-2-methylphenyl]-4-methylsulfonylisoindole-1,3-dione
CID 18006407
2-[2-(Trifluoromethylsulfonyl)phenyl]isoindole-1,3-dione
CID 44721282
5-[2-[4-(Tert-butylsulfonylmethyl)piperidin-1-yl]-2-oxoethyl]-2-[4-(trifluoromethyl)phenyl]isoindole-1,3-dione
CID 58143705
5-[2-Oxo-2-[4-(propan-2-ylsulfonylmethyl)cyclohexyl]ethyl]-2-[4-(trifluoromethyl)phenyl]isoindole-1,3-dione
CID 58143760
5-[2-[4-(Tert-butylsulfonylmethyl)phenyl]-2-oxoethyl]-2-[4-(trifluoromethyl)phenyl]isoindole-1,3-dione
CID 58144321

Frequently Asked Questions

What is the IUPAC name of 5-(7-tert-butylsulfonyl-2-oxoheptyl)-2-[4-(trifluoromethyl)phenyl]isoindole-1,3-dione?
The IUPAC name of 5-(7-tert-butylsulfonyl-2-oxoheptyl)-2-[4-(trifluoromethyl)phenyl]isoindole-1,3-dione (CID 58144523) is 5-(7-tert-butylsulfonyl-2-oxoheptyl)-2-[4-(trifluoromethyl)phenyl]isoindole-1,3-dione.
What is the SMILES notation for 5-(7-tert-butylsulfonyl-2-oxoheptyl)-2-[4-(trifluoromethyl)phenyl]isoindole-1,3-dione?
The canonical SMILES for 5-(7-tert-butylsulfonyl-2-oxoheptyl)-2-[4-(trifluoromethyl)phenyl]isoindole-1,3-dione is CC(C)(C)S(=O)(=O)CCCCCC(=O)Cc1ccc2c(c1)C(=O)N(c1ccc(C(F)(F)F)cc1)C2=O.
What is the InChIKey of 5-(7-tert-butylsulfonyl-2-oxoheptyl)-2-[4-(trifluoromethyl)phenyl]isoindole-1,3-dione?
The InChIKey is WSCUXHWAJXXADG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28F3NO5S/c1-25(2,3)36(34,35)14-6-4-5-7-20(31)15-17-8-13-21-22(16-17)24(33)30(23(21)32)19-11-9-18(10-12-19)26(27,28)29/h8-13,16H,4-7,14-15H2,1-3H3.
What are the key properties of 5-(7-tert-butylsulfonyl-2-oxoheptyl)-2-[4-(trifluoromethyl)phenyl]isoindole-1,3-dione?
5-(7-tert-butylsulfonyl-2-oxoheptyl)-2-[4-(trifluoromethyl)phenyl]isoindole-1,3-dione has a molecular weight of 523.57 g/mol, XLogP of 5.39, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(7-tert-butylsulfonyl-2-oxoheptyl)-2-[4-(trifluoromethyl)phenyl]isoindole-1,3-dione is sourced from PubChem (CID 58144523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).