4-[2-(4-aminophenoxy)ethylsulfonyl]piperazine-2,6-dione

C12H15N3O5S — CID 66084276

IUPAC4-[2-(4-aminophenoxy)ethylsulfonyl]piperazine-2,6-dione
SMILESNc1ccc(OCCS(=O)(=O)N2CC(=O)NC(=O)C2)cc1
InChIInChI=1S/C12H15N3O5S/c13-9-1-3-10(4-2-9)20-5-6-21(18,19)15-7-11(16)14-12(17)8-15/h1-4H,5-8,13H2,(H,14,16,17)
InChIKeySAYSVKZXEYHDPQ-UHFFFAOYSA-N
MW313.33 g/mol
LogP-1.06
Rot. Bonds5

About 4-[2-(4-aminophenoxy)ethylsulfonyl]piperazine-2,6-dione

4-[2-(4-aminophenoxy)ethylsulfonyl]piperazine-2,6-dione (PubChem CID 66084276) has the molecular formula C12H15N3O5S and a molecular weight of 313.33 g/mol. Its IUPAC name is 4-[2-(4-aminophenoxy)ethylsulfonyl]piperazine-2,6-dione.

Molecular Properties

Compound Name4-[2-(4-aminophenoxy)ethylsulfonyl]piperazine-2,6-dione
PubChem CID66084276
Molecular FormulaC12H15N3O5S
Molecular Weight313.33 g/mol
Exact Mass313.07
IUPAC Name4-[2-(4-aminophenoxy)ethylsulfonyl]piperazine-2,6-dione
SMILESNc1ccc(OCCS(=O)(=O)N2CC(=O)NC(=O)C2)cc1
InChIInChI=1S/C12H15N3O5S/c13-9-1-3-10(4-2-9)20-5-6-21(18,19)15-7-11(16)14-12(17)8-15/h1-4H,5-8,13H2,(H,14,16,17)
InChIKeySAYSVKZXEYHDPQ-UHFFFAOYSA-N
XLogP-1.06
TPSA118.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.33
LogP ≤ 5-1.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze 4-[2-(4-aminophenoxy)ethylsulfonyl]piperazine-2,6-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

4-[2-(3-aminophenoxy)ethylsulfonyl]piperazine-2,6-dione
CID 66085634
4-[2-(8-oxa-3-azabicyclo[3.2.1]octan-3-ylsulfonyl)ethoxy]aniline
CID 66394213
4-[3-(4-aminophenoxy)propanoyl]piperazine-2,6-dione
CID 66084254
1-(2-phenoxyethyl)-4-(2-phenoxyethylsulfonyl)piperazine-2,6-dione
CID 5337885
4-[3-(4-aminophenoxy)-2-hydroxypropyl]piperazine-2,6-dione
CID 66085627
2-(4-aminophenoxy)-N-(5-oxopyrrolidin-3-yl)ethanesulfonamide
CID 106181130
4-[2-(4-fluorophenoxy)ethylsulfonyl]aniline
CID 39404405
4-(2-methoxyethylsulfonyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one
CID 65365799
4-[3-(4-aminophenoxy)propyl]piperazin-2-one
CID 43365531
4-[2-(cyclopentylmethylsulfonyl)ethoxy]aniline
CID 63119751
4-[2-[4-[2-(4-aminophenoxy)ethoxy]phenoxy]ethoxy]aniline;azane
CID 67942387
1-[2-(4-fluorophenoxy)ethylsulfonyl]piperidin-3-amine
CID 122560429

Frequently Asked Questions

What is the IUPAC name of 4-[2-(4-aminophenoxy)ethylsulfonyl]piperazine-2,6-dione?
The IUPAC name of 4-[2-(4-aminophenoxy)ethylsulfonyl]piperazine-2,6-dione (CID 66084276) is 4-[2-(4-aminophenoxy)ethylsulfonyl]piperazine-2,6-dione.
What is the SMILES notation for 4-[2-(4-aminophenoxy)ethylsulfonyl]piperazine-2,6-dione?
The canonical SMILES for 4-[2-(4-aminophenoxy)ethylsulfonyl]piperazine-2,6-dione is Nc1ccc(OCCS(=O)(=O)N2CC(=O)NC(=O)C2)cc1.
What is the InChIKey of 4-[2-(4-aminophenoxy)ethylsulfonyl]piperazine-2,6-dione?
The InChIKey is SAYSVKZXEYHDPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3O5S/c13-9-1-3-10(4-2-9)20-5-6-21(18,19)15-7-11(16)14-12(17)8-15/h1-4H,5-8,13H2,(H,14,16,17).
What are the key properties of 4-[2-(4-aminophenoxy)ethylsulfonyl]piperazine-2,6-dione?
4-[2-(4-aminophenoxy)ethylsulfonyl]piperazine-2,6-dione has a molecular weight of 313.33 g/mol, XLogP of -1.06, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(4-aminophenoxy)ethylsulfonyl]piperazine-2,6-dione is sourced from PubChem (CID 66084276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).