methyl 4-methoxy-2-[[3-[(1-methylimidazol-4-yl)sulfonylamino]quinoxalin-2-yl]amino]benzoate

C21H20N6O5S — CID 24992460

IUPACmethyl 4-methoxy-2-[[3-[(1-methylimidazol-4-yl)sulfonylamino]quinoxalin-2-yl]amino]benzoate
SMILESCOC(=O)c1ccc(OC)cc1Nc1nc2ccccc2nc1NS(=O)(=O)c1cn(C)cn1
InChIInChI=1S/C21H20N6O5S/c1-27-11-18(22-12-27)33(29,30)26-20-19(23-15-6-4-5-7-16(15)24-20)25-17-10-13(31-2)8-9-14(17)21(28)32-3/h4-12H,1-3H3,(H,23,25)(H,24,26)
InChIKeyDOKZMNYLBMBEKH-UHFFFAOYSA-N
MW468.50 g/mol
LogP2.70
Rot. Bonds7

About methyl 4-methoxy-2-[[3-[(1-methylimidazol-4-yl)sulfonylamino]quinoxalin-2-yl]amino]benzoate

methyl 4-methoxy-2-[[3-[(1-methylimidazol-4-yl)sulfonylamino]quinoxalin-2-yl]amino]benzoate (PubChem CID 24992460) has the molecular formula C21H20N6O5S and a molecular weight of 468.50 g/mol. Its IUPAC name is methyl 4-methoxy-2-[[3-[(1-methylimidazol-4-yl)sulfonylamino]quinoxalin-2-yl]amino]benzoate.

Molecular Properties

Compound Namemethyl 4-methoxy-2-[[3-[(1-methylimidazol-4-yl)sulfonylamino]quinoxalin-2-yl]amino]benzoate
PubChem CID24992460
Molecular FormulaC21H20N6O5S
Molecular Weight468.50 g/mol
Exact Mass468.12
IUPAC Namemethyl 4-methoxy-2-[[3-[(1-methylimidazol-4-yl)sulfonylamino]quinoxalin-2-yl]amino]benzoate
SMILESCOC(=O)c1ccc(OC)cc1Nc1nc2ccccc2nc1NS(=O)(=O)c1cn(C)cn1
InChIInChI=1S/C21H20N6O5S/c1-27-11-18(22-12-27)33(29,30)26-20-19(23-15-6-4-5-7-16(15)24-20)25-17-10-13(31-2)8-9-14(17)21(28)32-3/h4-12H,1-3H3,(H,23,25)(H,24,26)
InChIKeyDOKZMNYLBMBEKH-UHFFFAOYSA-N
XLogP2.70
TPSA137.33 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.50
LogP ≤ 52.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of methyl 4-methoxy-2-[[3-[(1-methylimidazol-4-yl)sulfonylamino]quinoxalin-2-yl]amino]benzoate?
The IUPAC name of methyl 4-methoxy-2-[[3-[(1-methylimidazol-4-yl)sulfonylamino]quinoxalin-2-yl]amino]benzoate (CID 24992460) is methyl 4-methoxy-2-[[3-[(1-methylimidazol-4-yl)sulfonylamino]quinoxalin-2-yl]amino]benzoate.
What is the SMILES notation for methyl 4-methoxy-2-[[3-[(1-methylimidazol-4-yl)sulfonylamino]quinoxalin-2-yl]amino]benzoate?
The canonical SMILES for methyl 4-methoxy-2-[[3-[(1-methylimidazol-4-yl)sulfonylamino]quinoxalin-2-yl]amino]benzoate is COC(=O)c1ccc(OC)cc1Nc1nc2ccccc2nc1NS(=O)(=O)c1cn(C)cn1.
What is the InChIKey of methyl 4-methoxy-2-[[3-[(1-methylimidazol-4-yl)sulfonylamino]quinoxalin-2-yl]amino]benzoate?
The InChIKey is DOKZMNYLBMBEKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N6O5S/c1-27-11-18(22-12-27)33(29,30)26-20-19(23-15-6-4-5-7-16(15)24-20)25-17-10-13(31-2)8-9-14(17)21(28)32-3/h4-12H,1-3H3,(H,23,25)(H,24,26).
What are the key properties of methyl 4-methoxy-2-[[3-[(1-methylimidazol-4-yl)sulfonylamino]quinoxalin-2-yl]amino]benzoate?
methyl 4-methoxy-2-[[3-[(1-methylimidazol-4-yl)sulfonylamino]quinoxalin-2-yl]amino]benzoate has a molecular weight of 468.50 g/mol, XLogP of 2.70, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-methoxy-2-[[3-[(1-methylimidazol-4-yl)sulfonylamino]quinoxalin-2-yl]amino]benzoate is sourced from PubChem (CID 24992460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).