6-[4-(2,5-dimethylphenyl)piperazin-1-yl]sulfonyl-1,4-dihydroquinoxaline-2,3-dione

C20H22N4O4S — CID 3241269

IUPAC6-[4-(2,5-dimethylphenyl)piperazin-1-yl]sulfonyl-1,4-dihydroquinoxaline-2,3-dione
SMILESCc1ccc(C)c(N2CCN(S(=O)(=O)c3ccc4[nH]c(=O)c(=O)[nH]c4c3)CC2)c1
InChIInChI=1S/C20H22N4O4S/c1-13-3-4-14(2)18(11-13)23-7-9-24(10-8-23)29(27,28)15-5-6-16-17(12-15)22-20(26)19(25)21-16/h3-6,11-12H,7-10H2,1-2H3,(H,21,25)(H,22,26)
InChIKeyMNNLNVIIHYYJSB-UHFFFAOYSA-N
MW414.49 g/mol
LogP1.34
Rot. Bonds3

About 6-[4-(2,5-dimethylphenyl)piperazin-1-yl]sulfonyl-1,4-dihydroquinoxaline-2,3-dione

6-[4-(2,5-dimethylphenyl)piperazin-1-yl]sulfonyl-1,4-dihydroquinoxaline-2,3-dione (PubChem CID 3241269) has the molecular formula C20H22N4O4S and a molecular weight of 414.49 g/mol. Its IUPAC name is 6-[4-(2,5-dimethylphenyl)piperazin-1-yl]sulfonyl-1,4-dihydroquinoxaline-2,3-dione.

Molecular Properties

Compound Name6-[4-(2,5-dimethylphenyl)piperazin-1-yl]sulfonyl-1,4-dihydroquinoxaline-2,3-dione
PubChem CID3241269
Molecular FormulaC20H22N4O4S
Molecular Weight414.49 g/mol
Exact Mass414.14
IUPAC Name6-[4-(2,5-dimethylphenyl)piperazin-1-yl]sulfonyl-1,4-dihydroquinoxaline-2,3-dione
SMILESCc1ccc(C)c(N2CCN(S(=O)(=O)c3ccc4[nH]c(=O)c(=O)[nH]c4c3)CC2)c1
InChIInChI=1S/C20H22N4O4S/c1-13-3-4-14(2)18(11-13)23-7-9-24(10-8-23)29(27,28)15-5-6-16-17(12-15)22-20(26)19(25)21-16/h3-6,11-12H,7-10H2,1-2H3,(H,21,25)(H,22,26)
InChIKeyMNNLNVIIHYYJSB-UHFFFAOYSA-N
XLogP1.34
TPSA106.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.49
LogP ≤ 51.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 6-[4-(2,5-dimethylphenyl)piperazin-1-yl]sulfonyl-1,4-dihydroquinoxaline-2,3-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 6-[4-(2,5-dimethylphenyl)piperazin-1-yl]sulfonyl-1,4-dihydroquinoxaline-2,3-dione?
The IUPAC name of 6-[4-(2,5-dimethylphenyl)piperazin-1-yl]sulfonyl-1,4-dihydroquinoxaline-2,3-dione (CID 3241269) is 6-[4-(2,5-dimethylphenyl)piperazin-1-yl]sulfonyl-1,4-dihydroquinoxaline-2,3-dione.
What is the SMILES notation for 6-[4-(2,5-dimethylphenyl)piperazin-1-yl]sulfonyl-1,4-dihydroquinoxaline-2,3-dione?
The canonical SMILES for 6-[4-(2,5-dimethylphenyl)piperazin-1-yl]sulfonyl-1,4-dihydroquinoxaline-2,3-dione is Cc1ccc(C)c(N2CCN(S(=O)(=O)c3ccc4[nH]c(=O)c(=O)[nH]c4c3)CC2)c1.
What is the InChIKey of 6-[4-(2,5-dimethylphenyl)piperazin-1-yl]sulfonyl-1,4-dihydroquinoxaline-2,3-dione?
The InChIKey is MNNLNVIIHYYJSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N4O4S/c1-13-3-4-14(2)18(11-13)23-7-9-24(10-8-23)29(27,28)15-5-6-16-17(12-15)22-20(26)19(25)21-16/h3-6,11-12H,7-10H2,1-2H3,(H,21,25)(H,22,26).
What are the key properties of 6-[4-(2,5-dimethylphenyl)piperazin-1-yl]sulfonyl-1,4-dihydroquinoxaline-2,3-dione?
6-[4-(2,5-dimethylphenyl)piperazin-1-yl]sulfonyl-1,4-dihydroquinoxaline-2,3-dione has a molecular weight of 414.49 g/mol, XLogP of 1.34, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-(2,5-dimethylphenyl)piperazin-1-yl]sulfonyl-1,4-dihydroquinoxaline-2,3-dione is sourced from PubChem (CID 3241269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).