2-(2,5-dimethylphenyl)-5-[4-(4-methylphenyl)sulfonylpiperazine-1-carbonyl]isoindole-1,3-dione

C28H27N3O5S — CID 4850262

IUPAC2-(2,5-dimethylphenyl)-5-[4-(4-methylphenyl)sulfonylpiperazine-1-carbonyl]isoindole-1,3-dione
SMILESCc1ccc(S(=O)(=O)N2CCN(C(=O)c3ccc4c(c3)C(=O)N(c3cc(C)ccc3C)C4=O)CC2)cc1
InChIInChI=1S/C28H27N3O5S/c1-18-5-9-22(10-6-18)37(35,36)30-14-12-29(13-15-30)26(32)21-8-11-23-24(17-21)28(34)31(27(23)33)25-16-19(2)4-7-20(25)3/h4-11,16-17H,12-15H2,1-3H3
InChIKeyDAXDTRVOGNBEBR-UHFFFAOYSA-N
MW517.61 g/mol
LogP3.56
Rot. Bonds4

About 2-(2,5-dimethylphenyl)-5-[4-(4-methylphenyl)sulfonylpiperazine-1-carbonyl]isoindole-1,3-dione

2-(2,5-dimethylphenyl)-5-[4-(4-methylphenyl)sulfonylpiperazine-1-carbonyl]isoindole-1,3-dione (PubChem CID 4850262) has the molecular formula C28H27N3O5S and a molecular weight of 517.61 g/mol. Its IUPAC name is 2-(2,5-dimethylphenyl)-5-[4-(4-methylphenyl)sulfonylpiperazine-1-carbonyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-(2,5-dimethylphenyl)-5-[4-(4-methylphenyl)sulfonylpiperazine-1-carbonyl]isoindole-1,3-dione
PubChem CID4850262
Molecular FormulaC28H27N3O5S
Molecular Weight517.61 g/mol
Exact Mass517.17
IUPAC Name2-(2,5-dimethylphenyl)-5-[4-(4-methylphenyl)sulfonylpiperazine-1-carbonyl]isoindole-1,3-dione
SMILESCc1ccc(S(=O)(=O)N2CCN(C(=O)c3ccc4c(c3)C(=O)N(c3cc(C)ccc3C)C4=O)CC2)cc1
InChIInChI=1S/C28H27N3O5S/c1-18-5-9-22(10-6-18)37(35,36)30-14-12-29(13-15-30)26(32)21-8-11-23-24(17-21)28(34)31(27(23)33)25-16-19(2)4-7-20(25)3/h4-11,16-17H,12-15H2,1-3H3
InChIKeyDAXDTRVOGNBEBR-UHFFFAOYSA-N
XLogP3.56
TPSA95.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.61
LogP ≤ 53.56
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

2-(2,5-dimethylphenyl)-N-(2-methyl-5-piperidin-1-ylsulfonylphenyl)-1,3-dioxoisoindole-5-carboxamide
CID 3639161
[4-(3-chloro-4-methylphenyl)sulfonylpiperazin-1-yl]-(4-methylphenyl)methanone
CID 39696465
2-[4-[2-(2,5-dimethylphenyl)-1,3-dioxoisoindole-5-carbonyl]piperazin-1-yl]-2-phenylacetonitrile
CID 112798061
5-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl]-2-(2,5-dimethylphenyl)isoindole-1,3-dione
CID 9489445
5-(3-anilinopyrrolidine-1-carbonyl)-2-(2,5-dimethylphenyl)isoindole-1,3-dione
CID 56504325
[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-(4-methyl-3-pyrrol-1-ylphenyl)methanone
CID 24594160
2-(2,5-dimethylphenyl)-5-[4-(3-methyl-1,2,4-oxadiazol-5-yl)piperidine-1-carbonyl]isoindole-1,3-dione
CID 60525374
1-(2,5-dimethylphenyl)-4-(4-methylphenyl)sulfonylpiperazine
CID 785540
1-[1-[2-(2,5-dimethylphenyl)-1,3-dioxoisoindole-5-carbonyl]piperidin-4-yl]-3-phenylurea
CID 166193661
[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-(4-phenylphenyl)methanone
CID 1147933
methyl 2-(2,5-dimethylphenyl)-1,3-dioxoisoindole-5-carboxylate
CID 823424
(3-chloro-4-methoxyphenyl)-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methanone
CID 100688213

Frequently Asked Questions

What is the IUPAC name of 2-(2,5-dimethylphenyl)-5-[4-(4-methylphenyl)sulfonylpiperazine-1-carbonyl]isoindole-1,3-dione?
The IUPAC name of 2-(2,5-dimethylphenyl)-5-[4-(4-methylphenyl)sulfonylpiperazine-1-carbonyl]isoindole-1,3-dione (CID 4850262) is 2-(2,5-dimethylphenyl)-5-[4-(4-methylphenyl)sulfonylpiperazine-1-carbonyl]isoindole-1,3-dione.
What is the SMILES notation for 2-(2,5-dimethylphenyl)-5-[4-(4-methylphenyl)sulfonylpiperazine-1-carbonyl]isoindole-1,3-dione?
The canonical SMILES for 2-(2,5-dimethylphenyl)-5-[4-(4-methylphenyl)sulfonylpiperazine-1-carbonyl]isoindole-1,3-dione is Cc1ccc(S(=O)(=O)N2CCN(C(=O)c3ccc4c(c3)C(=O)N(c3cc(C)ccc3C)C4=O)CC2)cc1.
What is the InChIKey of 2-(2,5-dimethylphenyl)-5-[4-(4-methylphenyl)sulfonylpiperazine-1-carbonyl]isoindole-1,3-dione?
The InChIKey is DAXDTRVOGNBEBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27N3O5S/c1-18-5-9-22(10-6-18)37(35,36)30-14-12-29(13-15-30)26(32)21-8-11-23-24(17-21)28(34)31(27(23)33)25-16-19(2)4-7-20(25)3/h4-11,16-17H,12-15H2,1-3H3.
What are the key properties of 2-(2,5-dimethylphenyl)-5-[4-(4-methylphenyl)sulfonylpiperazine-1-carbonyl]isoindole-1,3-dione?
2-(2,5-dimethylphenyl)-5-[4-(4-methylphenyl)sulfonylpiperazine-1-carbonyl]isoindole-1,3-dione has a molecular weight of 517.61 g/mol, XLogP of 3.56, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,5-dimethylphenyl)-5-[4-(4-methylphenyl)sulfonylpiperazine-1-carbonyl]isoindole-1,3-dione is sourced from PubChem (CID 4850262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).