3-[[3-[(3-methylphenyl)sulfonylamino]quinoxalin-2-yl]amino]benzoic acid

C22H18N4O4S — CID 1390606

IUPAC3-[[3-[(3-methylphenyl)sulfonylamino]quinoxalin-2-yl]amino]benzoic acid
SMILESCc1cccc(S(=O)(=O)Nc2nc3ccccc3nc2Nc2cccc(C(=O)O)c2)c1
InChIInChI=1S/C22H18N4O4S/c1-14-6-4-9-17(12-14)31(29,30)26-21-20(24-18-10-2-3-11-19(18)25-21)23-16-8-5-7-15(13-16)22(27)28/h2-13H,1H3,(H,23,24)(H,25,26)(H,27,28)
InChIKeyWMOMRTBRBCLZCA-UHFFFAOYSA-N
MW434.48 g/mol
LogP4.18
Rot. Bonds6

About 3-[[3-[(3-methylphenyl)sulfonylamino]quinoxalin-2-yl]amino]benzoic acid

3-[[3-[(3-methylphenyl)sulfonylamino]quinoxalin-2-yl]amino]benzoic acid (PubChem CID 1390606) has the molecular formula C22H18N4O4S and a molecular weight of 434.48 g/mol. Its IUPAC name is 3-[[3-[(3-methylphenyl)sulfonylamino]quinoxalin-2-yl]amino]benzoic acid.

Molecular Properties

Compound Name3-[[3-[(3-methylphenyl)sulfonylamino]quinoxalin-2-yl]amino]benzoic acid
PubChem CID1390606
Molecular FormulaC22H18N4O4S
Molecular Weight434.48 g/mol
Exact Mass434.10
IUPAC Name3-[[3-[(3-methylphenyl)sulfonylamino]quinoxalin-2-yl]amino]benzoic acid
SMILESCc1cccc(S(=O)(=O)Nc2nc3ccccc3nc2Nc2cccc(C(=O)O)c2)c1
InChIInChI=1S/C22H18N4O4S/c1-14-6-4-9-17(12-14)31(29,30)26-21-20(24-18-10-2-3-11-19(18)25-21)23-16-8-5-7-15(13-16)22(27)28/h2-13H,1H3,(H,23,24)(H,25,26)(H,27,28)
InChIKeyWMOMRTBRBCLZCA-UHFFFAOYSA-N
XLogP4.18
TPSA121.28 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.48
LogP ≤ 54.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 3-[[3-[(3-methylphenyl)sulfonylamino]quinoxalin-2-yl]amino]benzoic acid with MolForge

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Related Compounds

Methyl 2-chloro-5-{[3-(4-methylbenzenesulfonamido)quinoxalin-2-YL]amino}benzoate
CID 1112701
4-{[3-(4-Chlorobenzenesulfonamido)-7-methylquinoxalin-2-YL]amino}benzoic acid
CID 15991147
Methyl 3-[(3-methylquinoxalin-2-yl)amino]benzoate
CID 913036
4-{[(3Z)-3-{[(4-fluorophenyl)sulfonyl]imino}-3,4-dihydroquinoxalin-2-yl]amino}benzoic acid
CID 1399269
3-{[(3Z)-3-{[(4-methoxyphenyl)sulfonyl]imino}-3,4-dihydroquinoxalin-2-yl]amino}benzoic acid
CID 2068808
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-[(4-Acetamidophenyl)sulfonylamino]-1,4-dihydroquinoxalin-2-yl]imino]-6-oxo-1-cyclohexa-1,4-dienecarboxylic acid
CID 1898454
3-(Cyclohexylamino)-2-phenylquinoxaline-6-carboxylic acid
CID 50991020
3-(4-(Methylsulfonyl)piperazin-1-yl)-2-phenylquinoxaline-6-carboxylic acid
CID 50992302
3-(Phenethylamino)-2-phenylquinoxaline-6-carboxylic acid
CID 50992396
US10781185, Example 32
CID 68062970

Frequently Asked Questions

What is the IUPAC name of 3-[[3-[(3-methylphenyl)sulfonylamino]quinoxalin-2-yl]amino]benzoic acid?
The IUPAC name of 3-[[3-[(3-methylphenyl)sulfonylamino]quinoxalin-2-yl]amino]benzoic acid (CID 1390606) is 3-[[3-[(3-methylphenyl)sulfonylamino]quinoxalin-2-yl]amino]benzoic acid.
What is the SMILES notation for 3-[[3-[(3-methylphenyl)sulfonylamino]quinoxalin-2-yl]amino]benzoic acid?
The canonical SMILES for 3-[[3-[(3-methylphenyl)sulfonylamino]quinoxalin-2-yl]amino]benzoic acid is Cc1cccc(S(=O)(=O)Nc2nc3ccccc3nc2Nc2cccc(C(=O)O)c2)c1.
What is the InChIKey of 3-[[3-[(3-methylphenyl)sulfonylamino]quinoxalin-2-yl]amino]benzoic acid?
The InChIKey is WMOMRTBRBCLZCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18N4O4S/c1-14-6-4-9-17(12-14)31(29,30)26-21-20(24-18-10-2-3-11-19(18)25-21)23-16-8-5-7-15(13-16)22(27)28/h2-13H,1H3,(H,23,24)(H,25,26)(H,27,28).
What are the key properties of 3-[[3-[(3-methylphenyl)sulfonylamino]quinoxalin-2-yl]amino]benzoic acid?
3-[[3-[(3-methylphenyl)sulfonylamino]quinoxalin-2-yl]amino]benzoic acid has a molecular weight of 434.48 g/mol, XLogP of 4.18, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-[(3-methylphenyl)sulfonylamino]quinoxalin-2-yl]amino]benzoic acid is sourced from PubChem (CID 1390606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).