3,3-dimethyl-4-methylsulfonyl-1,2-dihydroquinoxaline-6-carboxylic acid

C12H16N2O4S — CID 84643395

IUPAC3,3-dimethyl-4-methylsulfonyl-1,2-dihydroquinoxaline-6-carboxylic acid
SMILESCC1(C)CNc2ccc(C(=O)O)cc2N1S(C)(=O)=O
InChIInChI=1S/C12H16N2O4S/c1-12(2)7-13-9-5-4-8(11(15)16)6-10(9)14(12)19(3,17)18/h4-6,13H,7H2,1-3H3,(H,15,16)
InChIKeyVXBMUUCXASUPFR-UHFFFAOYSA-N
MW284.34 g/mol
LogP1.35
Rot. Bonds2

About 3,3-dimethyl-4-methylsulfonyl-1,2-dihydroquinoxaline-6-carboxylic acid

3,3-dimethyl-4-methylsulfonyl-1,2-dihydroquinoxaline-6-carboxylic acid (PubChem CID 84643395) has the molecular formula C12H16N2O4S and a molecular weight of 284.34 g/mol. Its IUPAC name is 3,3-dimethyl-4-methylsulfonyl-1,2-dihydroquinoxaline-6-carboxylic acid.

Molecular Properties

Compound Name3,3-dimethyl-4-methylsulfonyl-1,2-dihydroquinoxaline-6-carboxylic acid
PubChem CID84643395
Molecular FormulaC12H16N2O4S
Molecular Weight284.34 g/mol
Exact Mass284.08
IUPAC Name3,3-dimethyl-4-methylsulfonyl-1,2-dihydroquinoxaline-6-carboxylic acid
SMILESCC1(C)CNc2ccc(C(=O)O)cc2N1S(C)(=O)=O
InChIInChI=1S/C12H16N2O4S/c1-12(2)7-13-9-5-4-8(11(15)16)6-10(9)14(12)19(3,17)18/h4-6,13H,7H2,1-3H3,(H,15,16)
InChIKeyVXBMUUCXASUPFR-UHFFFAOYSA-N
XLogP1.35
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.34
LogP ≤ 51.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 3,3-dimethyl-4-methylsulfonyl-1,2-dihydroquinoxaline-6-carboxylic acid 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

2,2-dimethyl-1-methylsulfonyl-3,4-dihydroquinoxaline-6-carboxylic acid
CID 84643394
5-methylspiro[2,4-dihydro-1H-1,5-benzodiazepine-3,1'-cyclobutane]-7-carboxylic acid
CID 115100009
3,3-dimethyl-4,5-dihydro-2H-1,5-benzothiazepine-8-carboxylic acid
CID 115098822
5-methyl-1,2,3,4-tetrahydro-1,5-benzodiazepine-7-carboxylic acid
CID 83820018
4-tert-butyl-2,3-dihydro-1H-quinoxaline-6-carboxylic acid
CID 117006556
4-acetyl-2,2-dimethyl-1,3-dihydroquinoxaline-6-carboxylic acid
CID 84633101
methyl 4-ethyl-3,3-dimethyl-1,2-dihydroquinoxaline-6-carboxylate
CID 115096829
3,3-dimethyl-2,4-dihydro-1,4-benzothiazine-7-carboxylic acid
CID 115096230
3-(5,5-dimethyl-2-oxoimidazolidin-1-yl)benzoic acid
CID 105494157
2,2-dimethyl-1,3-dihydroindole-5-carboxylic acid
CID 57324652
4-(2-aminopropyl)-2,3-dihydro-1H-quinoxaline-6-carboxylic acid
CID 117030646
4-piperidin-4-yl-2,3-dihydro-1H-quinoxaline-6-carboxylic acid
CID 117030660

Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-4-methylsulfonyl-1,2-dihydroquinoxaline-6-carboxylic acid?
The IUPAC name of 3,3-dimethyl-4-methylsulfonyl-1,2-dihydroquinoxaline-6-carboxylic acid (CID 84643395) is 3,3-dimethyl-4-methylsulfonyl-1,2-dihydroquinoxaline-6-carboxylic acid.
What is the SMILES notation for 3,3-dimethyl-4-methylsulfonyl-1,2-dihydroquinoxaline-6-carboxylic acid?
The canonical SMILES for 3,3-dimethyl-4-methylsulfonyl-1,2-dihydroquinoxaline-6-carboxylic acid is CC1(C)CNc2ccc(C(=O)O)cc2N1S(C)(=O)=O.
What is the InChIKey of 3,3-dimethyl-4-methylsulfonyl-1,2-dihydroquinoxaline-6-carboxylic acid?
The InChIKey is VXBMUUCXASUPFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O4S/c1-12(2)7-13-9-5-4-8(11(15)16)6-10(9)14(12)19(3,17)18/h4-6,13H,7H2,1-3H3,(H,15,16).
What are the key properties of 3,3-dimethyl-4-methylsulfonyl-1,2-dihydroquinoxaline-6-carboxylic acid?
3,3-dimethyl-4-methylsulfonyl-1,2-dihydroquinoxaline-6-carboxylic acid has a molecular weight of 284.34 g/mol, XLogP of 1.35, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-4-methylsulfonyl-1,2-dihydroquinoxaline-6-carboxylic acid is sourced from PubChem (CID 84643395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).