5-[2-[4-(tert-butylsulfonylmethyl)phenyl]-2-oxoethyl]-2-(4-propan-2-ylphenyl)isoindole-1,3-dione

C30H31NO5S — CID 58144723

IUPAC5-[2-[4-(tert-butylsulfonylmethyl)phenyl]-2-oxoethyl]-2-(4-propan-2-ylphenyl)isoindole-1,3-dione
SMILESCC(C)c1ccc(N2C(=O)c3ccc(CC(=O)c4ccc(CS(=O)(=O)C(C)(C)C)cc4)cc3C2=O)cc1
InChIInChI=1S/C30H31NO5S/c1-19(2)22-11-13-24(14-12-22)31-28(33)25-15-8-21(16-26(25)29(31)34)17-27(32)23-9-6-20(7-10-23)18-37(35,36)30(3,4)5/h6-16,19H,17-18H2,1-5H3
InChIKeyJXEKIKYFKFVFEQ-UHFFFAOYSA-N
MW517.65 g/mol
LogP5.75
Rot. Bonds7

About 5-[2-[4-(tert-butylsulfonylmethyl)phenyl]-2-oxoethyl]-2-(4-propan-2-ylphenyl)isoindole-1,3-dione

5-[2-[4-(tert-butylsulfonylmethyl)phenyl]-2-oxoethyl]-2-(4-propan-2-ylphenyl)isoindole-1,3-dione (PubChem CID 58144723) has the molecular formula C30H31NO5S and a molecular weight of 517.65 g/mol. Its IUPAC name is 5-[2-[4-(tert-butylsulfonylmethyl)phenyl]-2-oxoethyl]-2-(4-propan-2-ylphenyl)isoindole-1,3-dione.

Molecular Properties

Compound Name5-[2-[4-(tert-butylsulfonylmethyl)phenyl]-2-oxoethyl]-2-(4-propan-2-ylphenyl)isoindole-1,3-dione
PubChem CID58144723
Molecular FormulaC30H31NO5S
Molecular Weight517.65 g/mol
Exact Mass517.19
IUPAC Name5-[2-[4-(tert-butylsulfonylmethyl)phenyl]-2-oxoethyl]-2-(4-propan-2-ylphenyl)isoindole-1,3-dione
SMILESCC(C)c1ccc(N2C(=O)c3ccc(CC(=O)c4ccc(CS(=O)(=O)C(C)(C)C)cc4)cc3C2=O)cc1
InChIInChI=1S/C30H31NO5S/c1-19(2)22-11-13-24(14-12-22)31-28(33)25-15-8-21(16-26(25)29(31)34)17-27(32)23-9-6-20(7-10-23)18-37(35,36)30(3,4)5/h6-16,19H,17-18H2,1-5H3
InChIKeyJXEKIKYFKFVFEQ-UHFFFAOYSA-N
XLogP5.75
TPSA88.59 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.65
LogP ≤ 55.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-(3-acetylphenyl)-3-methyl-3-[(4-methylsulfonylphenyl)methyl]-1H-indol-2-one
CID 49778611
2-[2-[(E)-2-(3,4-dimethylphenyl)ethenyl]phenyl]isoindole-1,3-dione
CID 122192279
8-(2,4-Dimethylbenzoyl)-4-phenyl-1lambda-thia-4,8-diazaspiro[4.5]decane-1,1,3-trione
CID 91923815
2-{4-methyl-3-[(2-methylpropyl)sulfanyl]-5-(phenylsulfonyl)phenyl}-1H-isoindole-1,3(2H)-dione
CID 1204970
2-(benzylsulfonyl)-N-(1,3-dioxoisoindolin-5-yl)acetamide
CID 41582066
4-(benzylsulfonyl)-N-(1,3-dioxoisoindolin-5-yl)butanamide
CID 41611870
5-Methyl-2-(4-phenylphenyl)isoindole-1,3-dione
CID 76326250
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
5-(7-Tert-butylsulfonyl-2-oxoheptyl)-2-[4-(trifluoromethyl)phenyl]isoindole-1,3-dione
CID 58144523
5-[2-Oxo-2-[4-(propan-2-ylsulfonylmethyl)phenyl]ethyl]-2-[4-(trifluoromethyl)phenyl]isoindole-1,3-dione
CID 58144958

Frequently Asked Questions

What is the IUPAC name of 5-[2-[4-(tert-butylsulfonylmethyl)phenyl]-2-oxoethyl]-2-(4-propan-2-ylphenyl)isoindole-1,3-dione?
The IUPAC name of 5-[2-[4-(tert-butylsulfonylmethyl)phenyl]-2-oxoethyl]-2-(4-propan-2-ylphenyl)isoindole-1,3-dione (CID 58144723) is 5-[2-[4-(tert-butylsulfonylmethyl)phenyl]-2-oxoethyl]-2-(4-propan-2-ylphenyl)isoindole-1,3-dione.
What is the SMILES notation for 5-[2-[4-(tert-butylsulfonylmethyl)phenyl]-2-oxoethyl]-2-(4-propan-2-ylphenyl)isoindole-1,3-dione?
The canonical SMILES for 5-[2-[4-(tert-butylsulfonylmethyl)phenyl]-2-oxoethyl]-2-(4-propan-2-ylphenyl)isoindole-1,3-dione is CC(C)c1ccc(N2C(=O)c3ccc(CC(=O)c4ccc(CS(=O)(=O)C(C)(C)C)cc4)cc3C2=O)cc1.
What is the InChIKey of 5-[2-[4-(tert-butylsulfonylmethyl)phenyl]-2-oxoethyl]-2-(4-propan-2-ylphenyl)isoindole-1,3-dione?
The InChIKey is JXEKIKYFKFVFEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31NO5S/c1-19(2)22-11-13-24(14-12-22)31-28(33)25-15-8-21(16-26(25)29(31)34)17-27(32)23-9-6-20(7-10-23)18-37(35,36)30(3,4)5/h6-16,19H,17-18H2,1-5H3.
What are the key properties of 5-[2-[4-(tert-butylsulfonylmethyl)phenyl]-2-oxoethyl]-2-(4-propan-2-ylphenyl)isoindole-1,3-dione?
5-[2-[4-(tert-butylsulfonylmethyl)phenyl]-2-oxoethyl]-2-(4-propan-2-ylphenyl)isoindole-1,3-dione has a molecular weight of 517.65 g/mol, XLogP of 5.75, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[4-(tert-butylsulfonylmethyl)phenyl]-2-oxoethyl]-2-(4-propan-2-ylphenyl)isoindole-1,3-dione is sourced from PubChem (CID 58144723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).