ethyl 3-[[3-[(3-methylphenyl)sulfonylamino]quinoxalin-2-yl]amino]benzoate

C24H22N4O4S — CID 1392219

IUPACethyl 3-[[3-[(3-methylphenyl)sulfonylamino]quinoxalin-2-yl]amino]benzoate
SMILESCCOC(=O)c1cccc(Nc2nc3ccccc3nc2NS(=O)(=O)c2cccc(C)c2)c1
InChIInChI=1S/C24H22N4O4S/c1-3-32-24(29)17-9-7-10-18(15-17)25-22-23(27-21-13-5-4-12-20(21)26-22)28-33(30,31)19-11-6-8-16(2)14-19/h4-15H,3H2,1-2H3,(H,25,26)(H,27,28)
InChIKeyXIYTVRRQCKTJES-UHFFFAOYSA-N
MW462.53 g/mol
LogP4.66
Rot. Bonds7

About ethyl 3-[[3-[(3-methylphenyl)sulfonylamino]quinoxalin-2-yl]amino]benzoate

ethyl 3-[[3-[(3-methylphenyl)sulfonylamino]quinoxalin-2-yl]amino]benzoate (PubChem CID 1392219) has the molecular formula C24H22N4O4S and a molecular weight of 462.53 g/mol. Its IUPAC name is ethyl 3-[[3-[(3-methylphenyl)sulfonylamino]quinoxalin-2-yl]amino]benzoate.

Molecular Properties

Compound Nameethyl 3-[[3-[(3-methylphenyl)sulfonylamino]quinoxalin-2-yl]amino]benzoate
PubChem CID1392219
Molecular FormulaC24H22N4O4S
Molecular Weight462.53 g/mol
Exact Mass462.14
IUPAC Nameethyl 3-[[3-[(3-methylphenyl)sulfonylamino]quinoxalin-2-yl]amino]benzoate
SMILESCCOC(=O)c1cccc(Nc2nc3ccccc3nc2NS(=O)(=O)c2cccc(C)c2)c1
InChIInChI=1S/C24H22N4O4S/c1-3-32-24(29)17-9-7-10-18(15-17)25-22-23(27-21-13-5-4-12-20(21)26-22)28-33(30,31)19-11-6-8-16(2)14-19/h4-15H,3H2,1-2H3,(H,25,26)(H,27,28)
InChIKeyXIYTVRRQCKTJES-UHFFFAOYSA-N
XLogP4.66
TPSA110.28 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.53
LogP ≤ 54.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[[3-[(3-methylphenyl)sulfonylamino]quinoxalin-2-yl]amino]benzoate?
The IUPAC name of ethyl 3-[[3-[(3-methylphenyl)sulfonylamino]quinoxalin-2-yl]amino]benzoate (CID 1392219) is ethyl 3-[[3-[(3-methylphenyl)sulfonylamino]quinoxalin-2-yl]amino]benzoate.
What is the SMILES notation for ethyl 3-[[3-[(3-methylphenyl)sulfonylamino]quinoxalin-2-yl]amino]benzoate?
The canonical SMILES for ethyl 3-[[3-[(3-methylphenyl)sulfonylamino]quinoxalin-2-yl]amino]benzoate is CCOC(=O)c1cccc(Nc2nc3ccccc3nc2NS(=O)(=O)c2cccc(C)c2)c1.
What is the InChIKey of ethyl 3-[[3-[(3-methylphenyl)sulfonylamino]quinoxalin-2-yl]amino]benzoate?
The InChIKey is XIYTVRRQCKTJES-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N4O4S/c1-3-32-24(29)17-9-7-10-18(15-17)25-22-23(27-21-13-5-4-12-20(21)26-22)28-33(30,31)19-11-6-8-16(2)14-19/h4-15H,3H2,1-2H3,(H,25,26)(H,27,28).
What are the key properties of ethyl 3-[[3-[(3-methylphenyl)sulfonylamino]quinoxalin-2-yl]amino]benzoate?
ethyl 3-[[3-[(3-methylphenyl)sulfonylamino]quinoxalin-2-yl]amino]benzoate has a molecular weight of 462.53 g/mol, XLogP of 4.66, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[[3-[(3-methylphenyl)sulfonylamino]quinoxalin-2-yl]amino]benzoate is sourced from PubChem (CID 1392219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).