1-[2-[4-[2-(2,3-dimethylphenoxy)ethyl]piperazin-1-yl]sulfonylethyl]pyrrolidine-2,5-dione

C20H29N3O5S — CID 46969271

IUPAC1-[2-[4-[2-(2,3-dimethylphenoxy)ethyl]piperazin-1-yl]sulfonylethyl]pyrrolidine-2,5-dione
SMILESCc1cccc(OCCN2CCN(S(=O)(=O)CCN3C(=O)CCC3=O)CC2)c1C
InChIInChI=1S/C20H29N3O5S/c1-16-4-3-5-18(17(16)2)28-14-12-21-8-10-22(11-9-21)29(26,27)15-13-23-19(24)6-7-20(23)25/h3-5H,6-15H2,1-2H3
InChIKeyGYRUQPFCAGEIAL-UHFFFAOYSA-N
MW423.54 g/mol
LogP0.78
Rot. Bonds8

About 1-[2-[4-[2-(2,3-dimethylphenoxy)ethyl]piperazin-1-yl]sulfonylethyl]pyrrolidine-2,5-dione

1-[2-[4-[2-(2,3-dimethylphenoxy)ethyl]piperazin-1-yl]sulfonylethyl]pyrrolidine-2,5-dione (PubChem CID 46969271) has the molecular formula C20H29N3O5S and a molecular weight of 423.54 g/mol. Its IUPAC name is 1-[2-[4-[2-(2,3-dimethylphenoxy)ethyl]piperazin-1-yl]sulfonylethyl]pyrrolidine-2,5-dione.

Molecular Properties

Compound Name1-[2-[4-[2-(2,3-dimethylphenoxy)ethyl]piperazin-1-yl]sulfonylethyl]pyrrolidine-2,5-dione
PubChem CID46969271
Molecular FormulaC20H29N3O5S
Molecular Weight423.54 g/mol
Exact Mass423.18
IUPAC Name1-[2-[4-[2-(2,3-dimethylphenoxy)ethyl]piperazin-1-yl]sulfonylethyl]pyrrolidine-2,5-dione
SMILESCc1cccc(OCCN2CCN(S(=O)(=O)CCN3C(=O)CCC3=O)CC2)c1C
InChIInChI=1S/C20H29N3O5S/c1-16-4-3-5-18(17(16)2)28-14-12-21-8-10-22(11-9-21)29(26,27)15-13-23-19(24)6-7-20(23)25/h3-5H,6-15H2,1-2H3
InChIKeyGYRUQPFCAGEIAL-UHFFFAOYSA-N
XLogP0.78
TPSA87.23 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.54
LogP ≤ 50.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 1-[2-[4-[2-(2,3-dimethylphenoxy)ethyl]piperazin-1-yl]sulfonylethyl]pyrrolidine-2,5-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

1-[2-(2-methylphenoxy)ethyl]pyrrolidine-2,5-dione
CID 82116147
1-[2-(2-methylphenoxy)ethyl]-4-(3-methylphenyl)sulfonylpiperazine
CID 110638281
1-(4-fluoro-2-methylphenyl)sulfonyl-4-[2-(2-methylphenoxy)ethyl]piperazine
CID 110410093
1-(3,4-dimethylphenyl)sulfonyl-4-[2-(2-methylphenoxy)ethyl]piperazine
CID 110638277
1-[5-(2,3-dimethylphenoxy)pentyl]piperidine
CID 2057431
1-[2-(2-chlorophenoxy)ethyl]-4-(2-chlorophenyl)sulfonylpiperazine
CID 9391115
1-[2-(2-methylphenoxy)ethyl]-4-(2-nitrophenyl)sulfonylpiperazine
CID 8746545
1-[2-(4-methylphenoxy)ethyl]-4-(2-methylphenyl)sulfonylpiperazine
CID 110638181
4-[1-[2-(2,3-dimethylphenoxy)ethyl]piperidin-4-yl]-1H-pyridin-2-one
CID 138387388
1-[2-(2,3-dimethylphenoxy)ethyl]indole-2,3-dione
CID 18802236
1-[2-[2-(2,3-dimethylphenoxy)ethoxy]ethyl]-3,5-dimethylpiperidine
CID 2934238
1-[(3R,4R)-1-[2-(2,3-dimethylphenoxy)ethyl]-4-hydroxypyrrolidin-3-yl]-N,N-dimethylmethanesulfonamide
CID 134703781

Frequently Asked Questions

What is the IUPAC name of 1-[2-[4-[2-(2,3-dimethylphenoxy)ethyl]piperazin-1-yl]sulfonylethyl]pyrrolidine-2,5-dione?
The IUPAC name of 1-[2-[4-[2-(2,3-dimethylphenoxy)ethyl]piperazin-1-yl]sulfonylethyl]pyrrolidine-2,5-dione (CID 46969271) is 1-[2-[4-[2-(2,3-dimethylphenoxy)ethyl]piperazin-1-yl]sulfonylethyl]pyrrolidine-2,5-dione.
What is the SMILES notation for 1-[2-[4-[2-(2,3-dimethylphenoxy)ethyl]piperazin-1-yl]sulfonylethyl]pyrrolidine-2,5-dione?
The canonical SMILES for 1-[2-[4-[2-(2,3-dimethylphenoxy)ethyl]piperazin-1-yl]sulfonylethyl]pyrrolidine-2,5-dione is Cc1cccc(OCCN2CCN(S(=O)(=O)CCN3C(=O)CCC3=O)CC2)c1C.
What is the InChIKey of 1-[2-[4-[2-(2,3-dimethylphenoxy)ethyl]piperazin-1-yl]sulfonylethyl]pyrrolidine-2,5-dione?
The InChIKey is GYRUQPFCAGEIAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29N3O5S/c1-16-4-3-5-18(17(16)2)28-14-12-21-8-10-22(11-9-21)29(26,27)15-13-23-19(24)6-7-20(23)25/h3-5H,6-15H2,1-2H3.
What are the key properties of 1-[2-[4-[2-(2,3-dimethylphenoxy)ethyl]piperazin-1-yl]sulfonylethyl]pyrrolidine-2,5-dione?
1-[2-[4-[2-(2,3-dimethylphenoxy)ethyl]piperazin-1-yl]sulfonylethyl]pyrrolidine-2,5-dione has a molecular weight of 423.54 g/mol, XLogP of 0.78, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[4-[2-(2,3-dimethylphenoxy)ethyl]piperazin-1-yl]sulfonylethyl]pyrrolidine-2,5-dione is sourced from PubChem (CID 46969271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).