3-(4-methylsulfonylpiperazin-1-yl)-2-phenylquinoxaline-6-carboxylic acid

C20H20N4O4S — CID 50992302

IUPAC3-(4-methylsulfonylpiperazin-1-yl)-2-phenylquinoxaline-6-carboxylic acid
SMILESCS(=O)(=O)N1CCN(c2nc3cc(C(=O)O)ccc3nc2-c2ccccc2)CC1
InChIInChI=1S/C20H20N4O4S/c1-29(27,28)24-11-9-23(10-12-24)19-18(14-5-3-2-4-6-14)21-16-8-7-15(20(25)26)13-17(16)22-19/h2-8,13H,9-12H2,1H3,(H,25,26)
InChIKeyVDKYIZMOOPPJRF-UHFFFAOYSA-N
MW412.47 g/mol
LogP2.08
Rot. Bonds4

About 3-(4-methylsulfonylpiperazin-1-yl)-2-phenylquinoxaline-6-carboxylic acid

3-(4-methylsulfonylpiperazin-1-yl)-2-phenylquinoxaline-6-carboxylic acid (PubChem CID 50992302) has the molecular formula C20H20N4O4S and a molecular weight of 412.47 g/mol. Its IUPAC name is 3-(4-methylsulfonylpiperazin-1-yl)-2-phenylquinoxaline-6-carboxylic acid.

Molecular Properties

Compound Name3-(4-methylsulfonylpiperazin-1-yl)-2-phenylquinoxaline-6-carboxylic acid
PubChem CID50992302
Molecular FormulaC20H20N4O4S
Molecular Weight412.47 g/mol
Exact Mass412.12
IUPAC Name3-(4-methylsulfonylpiperazin-1-yl)-2-phenylquinoxaline-6-carboxylic acid
SMILESCS(=O)(=O)N1CCN(c2nc3cc(C(=O)O)ccc3nc2-c2ccccc2)CC1
InChIInChI=1S/C20H20N4O4S/c1-29(27,28)24-11-9-23(10-12-24)19-18(14-5-3-2-4-6-14)21-16-8-7-15(20(25)26)13-17(16)22-19/h2-8,13H,9-12H2,1H3,(H,25,26)
InChIKeyVDKYIZMOOPPJRF-UHFFFAOYSA-N
XLogP2.08
TPSA103.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.47
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

4-{[3-(4-Chlorobenzenesulfonamido)-7-methylquinoxalin-2-YL]amino}benzoic acid
CID 15991147
4-{[(3Z)-3-{[(4-fluorophenyl)sulfonyl]imino}-3,4-dihydroquinoxalin-2-yl]amino}benzoic acid
CID 1399269
3-[[3-[(4-fluorophenyl)sulfonylamino]quinoxalin-2-yl]amino]benzoic Acid
CID 1395652
3-((3-(Phenylsulfonamido)quinoxalin-2-yl)amino)benzoic acid
CID 1982333
3-[[3-[(3-methylphenyl)sulfonylamino]quinoxalin-2-yl]amino]benzoic Acid
CID 1390606
8-(4-Methylsulfonylpiperazin-1-yl)-2-morpholin-4-yl-4-phenylpyrido[3,2-d]pyrimidine-6-carboxylic acid
CID 46869699
2-(4-Fluorophenyl)-3-(isopropyl(methyl)amino)quinoxaline-6-carboxylic acid
CID 50922674
3-(3,4-dihydroquinolin-1(2H)-yl)-2-phenylquinoxaline-6-carboxylic acid
CID 50991018
3-(Isopropyl(methyl)amino)-2-phenylquinoxaline-6-carboxylic acid
CID 50991019
3-(Cyclohexylamino)-2-phenylquinoxaline-6-carboxylic acid
CID 50991020
3-(2-Methylpyrrolidin-1-yl)-2-phenylquinoxaline-6-carboxylic acid
CID 50991021
3-(2-Methylpiperidin-1-yl)-2-phenylquinoxaline-6-carboxylic acid
CID 50991022

Frequently Asked Questions

What is the IUPAC name of 3-(4-methylsulfonylpiperazin-1-yl)-2-phenylquinoxaline-6-carboxylic acid?
The IUPAC name of 3-(4-methylsulfonylpiperazin-1-yl)-2-phenylquinoxaline-6-carboxylic acid (CID 50992302) is 3-(4-methylsulfonylpiperazin-1-yl)-2-phenylquinoxaline-6-carboxylic acid.
What is the SMILES notation for 3-(4-methylsulfonylpiperazin-1-yl)-2-phenylquinoxaline-6-carboxylic acid?
The canonical SMILES for 3-(4-methylsulfonylpiperazin-1-yl)-2-phenylquinoxaline-6-carboxylic acid is CS(=O)(=O)N1CCN(c2nc3cc(C(=O)O)ccc3nc2-c2ccccc2)CC1.
What is the InChIKey of 3-(4-methylsulfonylpiperazin-1-yl)-2-phenylquinoxaline-6-carboxylic acid?
The InChIKey is VDKYIZMOOPPJRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N4O4S/c1-29(27,28)24-11-9-23(10-12-24)19-18(14-5-3-2-4-6-14)21-16-8-7-15(20(25)26)13-17(16)22-19/h2-8,13H,9-12H2,1H3,(H,25,26).
What are the key properties of 3-(4-methylsulfonylpiperazin-1-yl)-2-phenylquinoxaline-6-carboxylic acid?
3-(4-methylsulfonylpiperazin-1-yl)-2-phenylquinoxaline-6-carboxylic acid has a molecular weight of 412.47 g/mol, XLogP of 2.08, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methylsulfonylpiperazin-1-yl)-2-phenylquinoxaline-6-carboxylic acid is sourced from PubChem (CID 50992302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).