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

C20H20N6O4S — CID 24995632

IUPACN-[3-[2-(hydroxymethyl)-5-methoxyanilino]quinoxalin-2-yl]-1-methylimidazole-4-sulfonamide
SMILESCOc1ccc(CO)c(Nc2nc3ccccc3nc2NS(=O)(=O)c2cn(C)cn2)c1
InChIInChI=1S/C20H20N6O4S/c1-26-10-18(21-12-26)31(28,29)25-20-19(22-15-5-3-4-6-16(15)23-20)24-17-9-14(30-2)8-7-13(17)11-27/h3-10,12,27H,11H2,1-2H3,(H,22,24)(H,23,25)
InChIKeyJHCPKOSEZCCFFB-UHFFFAOYSA-N
MW440.49 g/mol
LogP2.41
Rot. Bonds7

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

N-[3-[2-(hydroxymethyl)-5-methoxyanilino]quinoxalin-2-yl]-1-methylimidazole-4-sulfonamide (PubChem CID 24995632) has the molecular formula C20H20N6O4S and a molecular weight of 440.49 g/mol. Its IUPAC name is N-[3-[2-(hydroxymethyl)-5-methoxyanilino]quinoxalin-2-yl]-1-methylimidazole-4-sulfonamide.

Molecular Properties

Compound NameN-[3-[2-(hydroxymethyl)-5-methoxyanilino]quinoxalin-2-yl]-1-methylimidazole-4-sulfonamide
PubChem CID24995632
Molecular FormulaC20H20N6O4S
Molecular Weight440.49 g/mol
Exact Mass440.13
IUPAC NameN-[3-[2-(hydroxymethyl)-5-methoxyanilino]quinoxalin-2-yl]-1-methylimidazole-4-sulfonamide
SMILESCOc1ccc(CO)c(Nc2nc3ccccc3nc2NS(=O)(=O)c2cn(C)cn2)c1
InChIInChI=1S/C20H20N6O4S/c1-26-10-18(21-12-26)31(28,29)25-20-19(22-15-5-3-4-6-16(15)23-20)24-17-9-14(30-2)8-7-13(17)11-27/h3-10,12,27H,11H2,1-2H3,(H,22,24)(H,23,25)
InChIKeyJHCPKOSEZCCFFB-UHFFFAOYSA-N
XLogP2.41
TPSA131.26 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.49
LogP ≤ 52.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of N-[3-[2-(hydroxymethyl)-5-methoxyanilino]quinoxalin-2-yl]-1-methylimidazole-4-sulfonamide?
The IUPAC name of N-[3-[2-(hydroxymethyl)-5-methoxyanilino]quinoxalin-2-yl]-1-methylimidazole-4-sulfonamide (CID 24995632) is N-[3-[2-(hydroxymethyl)-5-methoxyanilino]quinoxalin-2-yl]-1-methylimidazole-4-sulfonamide.
What is the SMILES notation for N-[3-[2-(hydroxymethyl)-5-methoxyanilino]quinoxalin-2-yl]-1-methylimidazole-4-sulfonamide?
The canonical SMILES for N-[3-[2-(hydroxymethyl)-5-methoxyanilino]quinoxalin-2-yl]-1-methylimidazole-4-sulfonamide is COc1ccc(CO)c(Nc2nc3ccccc3nc2NS(=O)(=O)c2cn(C)cn2)c1.
What is the InChIKey of N-[3-[2-(hydroxymethyl)-5-methoxyanilino]quinoxalin-2-yl]-1-methylimidazole-4-sulfonamide?
The InChIKey is JHCPKOSEZCCFFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N6O4S/c1-26-10-18(21-12-26)31(28,29)25-20-19(22-15-5-3-4-6-16(15)23-20)24-17-9-14(30-2)8-7-13(17)11-27/h3-10,12,27H,11H2,1-2H3,(H,22,24)(H,23,25).
What are the key properties of N-[3-[2-(hydroxymethyl)-5-methoxyanilino]quinoxalin-2-yl]-1-methylimidazole-4-sulfonamide?
N-[3-[2-(hydroxymethyl)-5-methoxyanilino]quinoxalin-2-yl]-1-methylimidazole-4-sulfonamide has a molecular weight of 440.49 g/mol, XLogP of 2.41, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[2-(hydroxymethyl)-5-methoxyanilino]quinoxalin-2-yl]-1-methylimidazole-4-sulfonamide is sourced from PubChem (CID 24995632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).