2-(2,5-dimethoxy-4-piperazin-1-ylsulfonylphenyl)isoindole-1,3-dione

C20H21N3O6S — CID 4738898

IUPAC2-(2,5-dimethoxy-4-piperazin-1-ylsulfonylphenyl)isoindole-1,3-dione
SMILESCOc1cc(S(=O)(=O)N2CCNCC2)c(OC)cc1N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C20H21N3O6S/c1-28-16-12-18(30(26,27)22-9-7-21-8-10-22)17(29-2)11-15(16)23-19(24)13-5-3-4-6-14(13)20(23)25/h3-6,11-12,21H,7-10H2,1-2H3
InChIKeyPPYUCLMTMZPWPB-UHFFFAOYSA-N
MW431.47 g/mol
LogP1.10
Rot. Bonds5

About 2-(2,5-dimethoxy-4-piperazin-1-ylsulfonylphenyl)isoindole-1,3-dione

2-(2,5-dimethoxy-4-piperazin-1-ylsulfonylphenyl)isoindole-1,3-dione (PubChem CID 4738898) has the molecular formula C20H21N3O6S and a molecular weight of 431.47 g/mol. Its IUPAC name is 2-(2,5-dimethoxy-4-piperazin-1-ylsulfonylphenyl)isoindole-1,3-dione.

Molecular Properties

Compound Name2-(2,5-dimethoxy-4-piperazin-1-ylsulfonylphenyl)isoindole-1,3-dione
PubChem CID4738898
Molecular FormulaC20H21N3O6S
Molecular Weight431.47 g/mol
Exact Mass431.12
IUPAC Name2-(2,5-dimethoxy-4-piperazin-1-ylsulfonylphenyl)isoindole-1,3-dione
SMILESCOc1cc(S(=O)(=O)N2CCNCC2)c(OC)cc1N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C20H21N3O6S/c1-28-16-12-18(30(26,27)22-9-7-21-8-10-22)17(29-2)11-15(16)23-19(24)13-5-3-4-6-14(13)20(23)25/h3-6,11-12,21H,7-10H2,1-2H3
InChIKeyPPYUCLMTMZPWPB-UHFFFAOYSA-N
XLogP1.10
TPSA105.25 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.47
LogP ≤ 51.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(2,5-dimethoxy-4-piperazin-1-ylsulfonylphenyl)isoindole-1,3-dione?
The IUPAC name of 2-(2,5-dimethoxy-4-piperazin-1-ylsulfonylphenyl)isoindole-1,3-dione (CID 4738898) is 2-(2,5-dimethoxy-4-piperazin-1-ylsulfonylphenyl)isoindole-1,3-dione.
What is the SMILES notation for 2-(2,5-dimethoxy-4-piperazin-1-ylsulfonylphenyl)isoindole-1,3-dione?
The canonical SMILES for 2-(2,5-dimethoxy-4-piperazin-1-ylsulfonylphenyl)isoindole-1,3-dione is COc1cc(S(=O)(=O)N2CCNCC2)c(OC)cc1N1C(=O)c2ccccc2C1=O.
What is the InChIKey of 2-(2,5-dimethoxy-4-piperazin-1-ylsulfonylphenyl)isoindole-1,3-dione?
The InChIKey is PPYUCLMTMZPWPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O6S/c1-28-16-12-18(30(26,27)22-9-7-21-8-10-22)17(29-2)11-15(16)23-19(24)13-5-3-4-6-14(13)20(23)25/h3-6,11-12,21H,7-10H2,1-2H3.
What are the key properties of 2-(2,5-dimethoxy-4-piperazin-1-ylsulfonylphenyl)isoindole-1,3-dione?
2-(2,5-dimethoxy-4-piperazin-1-ylsulfonylphenyl)isoindole-1,3-dione has a molecular weight of 431.47 g/mol, XLogP of 1.10, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,5-dimethoxy-4-piperazin-1-ylsulfonylphenyl)isoindole-1,3-dione is sourced from PubChem (CID 4738898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).