6-(2-methylsulfonylpropanoyl)-1,4-dihydroquinoxaline-2,3-dione

C12H12N2O5S — CID 104517998

IUPAC6-(2-methylsulfonylpropanoyl)-1,4-dihydroquinoxaline-2,3-dione
SMILESCC(C(=O)c1ccc2[nH]c(=O)c(=O)[nH]c2c1)S(C)(=O)=O
InChIInChI=1S/C12H12N2O5S/c1-6(20(2,18)19)10(15)7-3-4-8-9(5-7)14-12(17)11(16)13-8/h3-6H,1-2H3,(H,13,16)(H,14,17)
InChIKeySLQRULPZRISIFN-UHFFFAOYSA-N
MW296.30 g/mol
LogP-0.17
Rot. Bonds3

About 6-(2-methylsulfonylpropanoyl)-1,4-dihydroquinoxaline-2,3-dione

6-(2-methylsulfonylpropanoyl)-1,4-dihydroquinoxaline-2,3-dione (PubChem CID 104517998) has the molecular formula C12H12N2O5S and a molecular weight of 296.30 g/mol. Its IUPAC name is 6-(2-methylsulfonylpropanoyl)-1,4-dihydroquinoxaline-2,3-dione.

Molecular Properties

Compound Name6-(2-methylsulfonylpropanoyl)-1,4-dihydroquinoxaline-2,3-dione
PubChem CID104517998
Molecular FormulaC12H12N2O5S
Molecular Weight296.30 g/mol
Exact Mass296.05
IUPAC Name6-(2-methylsulfonylpropanoyl)-1,4-dihydroquinoxaline-2,3-dione
SMILESCC(C(=O)c1ccc2[nH]c(=O)c(=O)[nH]c2c1)S(C)(=O)=O
InChIInChI=1S/C12H12N2O5S/c1-6(20(2,18)19)10(15)7-3-4-8-9(5-7)14-12(17)11(16)13-8/h3-6H,1-2H3,(H,13,16)(H,14,17)
InChIKeySLQRULPZRISIFN-UHFFFAOYSA-N
XLogP-0.17
TPSA116.93 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.30
LogP ≤ 5-0.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

6-(2-methylsulfonylpropanoyl)-4H-1,4-benzoxazin-3-one
CID 104518030
1-(4-amino-3-methylphenyl)-2-methylsulfonylpropan-1-one
CID 104522550
6-(2-ethylhexanoyl)-1,4-dihydroquinoxaline-2,3-dione
CID 43338742
3-methyl-2-(2-oxo-1,3-dihydrobenzimidazole-5-carbonyl)butanoic acid
CID 116922964
1-(4-ethylphenyl)-2-methylsulfonylpropan-1-one
CID 62784024
6-(1-hydroxyethyl)-1,4-dihydroquinoxaline-2,3-dione
CID 61088243
6-(2-methylcyclopropanecarbonyl)-1,4-dihydroquinoxaline-2,3-dione
CID 43338748
methyl 3-(2,3-dioxo-1,4-dihydroquinoxalin-6-yl)-3-oxopropanoate
CID 82666291
6-propan-2-yloxy-1,4-dihydroquinoxaline-2,3-dione
CID 146342056
N-(4-acetylphenyl)-2,3-dioxo-1,4-dihydroquinoxaline-6-carboxamide
CID 23474514
2-amino-3-oxo-3-(2-oxo-1,3-dihydrobenzimidazol-5-yl)propanoic acid
CID 116920540
2,3-dioxo-N-propan-2-yl-1,4-dihydroquinoxaline-6-sulfonamide
CID 866306

Frequently Asked Questions

What is the IUPAC name of 6-(2-methylsulfonylpropanoyl)-1,4-dihydroquinoxaline-2,3-dione?
The IUPAC name of 6-(2-methylsulfonylpropanoyl)-1,4-dihydroquinoxaline-2,3-dione (CID 104517998) is 6-(2-methylsulfonylpropanoyl)-1,4-dihydroquinoxaline-2,3-dione.
What is the SMILES notation for 6-(2-methylsulfonylpropanoyl)-1,4-dihydroquinoxaline-2,3-dione?
The canonical SMILES for 6-(2-methylsulfonylpropanoyl)-1,4-dihydroquinoxaline-2,3-dione is CC(C(=O)c1ccc2[nH]c(=O)c(=O)[nH]c2c1)S(C)(=O)=O.
What is the InChIKey of 6-(2-methylsulfonylpropanoyl)-1,4-dihydroquinoxaline-2,3-dione?
The InChIKey is SLQRULPZRISIFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O5S/c1-6(20(2,18)19)10(15)7-3-4-8-9(5-7)14-12(17)11(16)13-8/h3-6H,1-2H3,(H,13,16)(H,14,17).
What are the key properties of 6-(2-methylsulfonylpropanoyl)-1,4-dihydroquinoxaline-2,3-dione?
6-(2-methylsulfonylpropanoyl)-1,4-dihydroquinoxaline-2,3-dione has a molecular weight of 296.30 g/mol, XLogP of -0.17, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-methylsulfonylpropanoyl)-1,4-dihydroquinoxaline-2,3-dione is sourced from PubChem (CID 104517998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).