N-[3-(2-ethoxy-3-hydroxy-5-methoxyanilino)quinoxalin-2-yl]-1-methylimidazole-4-sulfonamide

C21H22N6O5S — CID 122642856

IUPACN-[3-(2-ethoxy-3-hydroxy-5-methoxyanilino)quinoxalin-2-yl]-1-methylimidazole-4-sulfonamide
SMILESCCOc1c(O)cc(OC)cc1Nc1nc2ccccc2nc1NS(=O)(=O)c1cn(C)cn1
InChIInChI=1S/C21H22N6O5S/c1-4-32-19-16(9-13(31-3)10-17(19)28)25-20-21(24-15-8-6-5-7-14(15)23-20)26-33(29,30)18-11-27(2)12-22-18/h5-12,28H,4H2,1-3H3,(H,23,25)(H,24,26)
InChIKeyBXKXAYMGACFJRF-UHFFFAOYSA-N
MW470.51 g/mol
LogP3.02
Rot. Bonds8

About N-[3-(2-ethoxy-3-hydroxy-5-methoxyanilino)quinoxalin-2-yl]-1-methylimidazole-4-sulfonamide

N-[3-(2-ethoxy-3-hydroxy-5-methoxyanilino)quinoxalin-2-yl]-1-methylimidazole-4-sulfonamide (PubChem CID 122642856) has the molecular formula C21H22N6O5S and a molecular weight of 470.51 g/mol. Its IUPAC name is N-[3-(2-ethoxy-3-hydroxy-5-methoxyanilino)quinoxalin-2-yl]-1-methylimidazole-4-sulfonamide.

Molecular Properties

Compound NameN-[3-(2-ethoxy-3-hydroxy-5-methoxyanilino)quinoxalin-2-yl]-1-methylimidazole-4-sulfonamide
PubChem CID122642856
Molecular FormulaC21H22N6O5S
Molecular Weight470.51 g/mol
Exact Mass470.14
IUPAC NameN-[3-(2-ethoxy-3-hydroxy-5-methoxyanilino)quinoxalin-2-yl]-1-methylimidazole-4-sulfonamide
SMILESCCOc1c(O)cc(OC)cc1Nc1nc2ccccc2nc1NS(=O)(=O)c1cn(C)cn1
InChIInChI=1S/C21H22N6O5S/c1-4-32-19-16(9-13(31-3)10-17(19)28)25-20-21(24-15-8-6-5-7-14(15)23-20)26-33(29,30)18-11-27(2)12-22-18/h5-12,28H,4H2,1-3H3,(H,23,25)(H,24,26)
InChIKeyBXKXAYMGACFJRF-UHFFFAOYSA-N
XLogP3.02
TPSA140.49 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.51
LogP ≤ 53.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of N-[3-(2-ethoxy-3-hydroxy-5-methoxyanilino)quinoxalin-2-yl]-1-methylimidazole-4-sulfonamide?
The IUPAC name of N-[3-(2-ethoxy-3-hydroxy-5-methoxyanilino)quinoxalin-2-yl]-1-methylimidazole-4-sulfonamide (CID 122642856) is N-[3-(2-ethoxy-3-hydroxy-5-methoxyanilino)quinoxalin-2-yl]-1-methylimidazole-4-sulfonamide.
What is the SMILES notation for N-[3-(2-ethoxy-3-hydroxy-5-methoxyanilino)quinoxalin-2-yl]-1-methylimidazole-4-sulfonamide?
The canonical SMILES for N-[3-(2-ethoxy-3-hydroxy-5-methoxyanilino)quinoxalin-2-yl]-1-methylimidazole-4-sulfonamide is CCOc1c(O)cc(OC)cc1Nc1nc2ccccc2nc1NS(=O)(=O)c1cn(C)cn1.
What is the InChIKey of N-[3-(2-ethoxy-3-hydroxy-5-methoxyanilino)quinoxalin-2-yl]-1-methylimidazole-4-sulfonamide?
The InChIKey is BXKXAYMGACFJRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N6O5S/c1-4-32-19-16(9-13(31-3)10-17(19)28)25-20-21(24-15-8-6-5-7-14(15)23-20)26-33(29,30)18-11-27(2)12-22-18/h5-12,28H,4H2,1-3H3,(H,23,25)(H,24,26).
What are the key properties of N-[3-(2-ethoxy-3-hydroxy-5-methoxyanilino)quinoxalin-2-yl]-1-methylimidazole-4-sulfonamide?
N-[3-(2-ethoxy-3-hydroxy-5-methoxyanilino)quinoxalin-2-yl]-1-methylimidazole-4-sulfonamide has a molecular weight of 470.51 g/mol, XLogP of 3.02, 8 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(2-ethoxy-3-hydroxy-5-methoxyanilino)quinoxalin-2-yl]-1-methylimidazole-4-sulfonamide is sourced from PubChem (CID 122642856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).