5-[4-(4-propan-2-ylphenyl)sulfonylpiperazine-1-carbonyl]-2-prop-2-enylisoindole-1,3-dione

C25H27N3O5S — CID 24978788

IUPAC5-[4-(4-propan-2-ylphenyl)sulfonylpiperazine-1-carbonyl]-2-prop-2-enylisoindole-1,3-dione
SMILESC=CCN1C(=O)c2ccc(C(=O)N3CCN(S(=O)(=O)c4ccc(C(C)C)cc4)CC3)cc2C1=O
InChIInChI=1S/C25H27N3O5S/c1-4-11-28-24(30)21-10-7-19(16-22(21)25(28)31)23(29)26-12-14-27(15-13-26)34(32,33)20-8-5-18(6-9-20)17(2)3/h4-10,16-17H,1,11-15H2,2-3H3
InChIKeyONVJJLXGPTYZET-UHFFFAOYSA-N
MW481.57 g/mol
LogP2.74
Rot. Bonds6

About 5-[4-(4-propan-2-ylphenyl)sulfonylpiperazine-1-carbonyl]-2-prop-2-enylisoindole-1,3-dione

5-[4-(4-propan-2-ylphenyl)sulfonylpiperazine-1-carbonyl]-2-prop-2-enylisoindole-1,3-dione (PubChem CID 24978788) has the molecular formula C25H27N3O5S and a molecular weight of 481.57 g/mol. Its IUPAC name is 5-[4-(4-propan-2-ylphenyl)sulfonylpiperazine-1-carbonyl]-2-prop-2-enylisoindole-1,3-dione.

Molecular Properties

Compound Name5-[4-(4-propan-2-ylphenyl)sulfonylpiperazine-1-carbonyl]-2-prop-2-enylisoindole-1,3-dione
PubChem CID24978788
Molecular FormulaC25H27N3O5S
Molecular Weight481.57 g/mol
Exact Mass481.17
IUPAC Name5-[4-(4-propan-2-ylphenyl)sulfonylpiperazine-1-carbonyl]-2-prop-2-enylisoindole-1,3-dione
SMILESC=CCN1C(=O)c2ccc(C(=O)N3CCN(S(=O)(=O)c4ccc(C(C)C)cc4)CC3)cc2C1=O
InChIInChI=1S/C25H27N3O5S/c1-4-11-28-24(30)21-10-7-19(16-22(21)25(28)31)23(29)26-12-14-27(15-13-26)34(32,33)20-8-5-18(6-9-20)17(2)3/h4-10,16-17H,1,11-15H2,2-3H3
InChIKeyONVJJLXGPTYZET-UHFFFAOYSA-N
XLogP2.74
TPSA95.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.57
LogP ≤ 52.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[4-(4-propan-2-ylphenyl)sulfonylpiperazine-1-carbonyl]-2-prop-2-enylisoindole-1,3-dione?
The IUPAC name of 5-[4-(4-propan-2-ylphenyl)sulfonylpiperazine-1-carbonyl]-2-prop-2-enylisoindole-1,3-dione (CID 24978788) is 5-[4-(4-propan-2-ylphenyl)sulfonylpiperazine-1-carbonyl]-2-prop-2-enylisoindole-1,3-dione.
What is the SMILES notation for 5-[4-(4-propan-2-ylphenyl)sulfonylpiperazine-1-carbonyl]-2-prop-2-enylisoindole-1,3-dione?
The canonical SMILES for 5-[4-(4-propan-2-ylphenyl)sulfonylpiperazine-1-carbonyl]-2-prop-2-enylisoindole-1,3-dione is C=CCN1C(=O)c2ccc(C(=O)N3CCN(S(=O)(=O)c4ccc(C(C)C)cc4)CC3)cc2C1=O.
What is the InChIKey of 5-[4-(4-propan-2-ylphenyl)sulfonylpiperazine-1-carbonyl]-2-prop-2-enylisoindole-1,3-dione?
The InChIKey is ONVJJLXGPTYZET-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N3O5S/c1-4-11-28-24(30)21-10-7-19(16-22(21)25(28)31)23(29)26-12-14-27(15-13-26)34(32,33)20-8-5-18(6-9-20)17(2)3/h4-10,16-17H,1,11-15H2,2-3H3.
What are the key properties of 5-[4-(4-propan-2-ylphenyl)sulfonylpiperazine-1-carbonyl]-2-prop-2-enylisoindole-1,3-dione?
5-[4-(4-propan-2-ylphenyl)sulfonylpiperazine-1-carbonyl]-2-prop-2-enylisoindole-1,3-dione has a molecular weight of 481.57 g/mol, XLogP of 2.74, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(4-propan-2-ylphenyl)sulfonylpiperazine-1-carbonyl]-2-prop-2-enylisoindole-1,3-dione is sourced from PubChem (CID 24978788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).