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

C21H22N6O4S — CID 24992804

IUPACN-[3-[2-(2-hydroxyethyl)-5-methoxyanilino]quinoxalin-2-yl]-1-methylimidazole-4-sulfonamide
SMILESCOc1ccc(CCO)c(Nc2nc3ccccc3nc2NS(=O)(=O)c2cn(C)cn2)c1
InChIInChI=1S/C21H22N6O4S/c1-27-12-19(22-13-27)32(29,30)26-21-20(23-16-5-3-4-6-17(16)24-21)25-18-11-15(31-2)8-7-14(18)9-10-28/h3-8,11-13,28H,9-10H2,1-2H3,(H,23,25)(H,24,26)
InChIKeyPXEWRTVNFOWHMB-UHFFFAOYSA-N
MW454.51 g/mol
LogP2.45
Rot. Bonds8

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

N-[3-[2-(2-hydroxyethyl)-5-methoxyanilino]quinoxalin-2-yl]-1-methylimidazole-4-sulfonamide (PubChem CID 24992804) has the molecular formula C21H22N6O4S and a molecular weight of 454.51 g/mol. Its IUPAC name is N-[3-[2-(2-hydroxyethyl)-5-methoxyanilino]quinoxalin-2-yl]-1-methylimidazole-4-sulfonamide.

Molecular Properties

Compound NameN-[3-[2-(2-hydroxyethyl)-5-methoxyanilino]quinoxalin-2-yl]-1-methylimidazole-4-sulfonamide
PubChem CID24992804
Molecular FormulaC21H22N6O4S
Molecular Weight454.51 g/mol
Exact Mass454.14
IUPAC NameN-[3-[2-(2-hydroxyethyl)-5-methoxyanilino]quinoxalin-2-yl]-1-methylimidazole-4-sulfonamide
SMILESCOc1ccc(CCO)c(Nc2nc3ccccc3nc2NS(=O)(=O)c2cn(C)cn2)c1
InChIInChI=1S/C21H22N6O4S/c1-27-12-19(22-13-27)32(29,30)26-21-20(23-16-5-3-4-6-17(16)24-21)25-18-11-15(31-2)8-7-14(18)9-10-28/h3-8,11-13,28H,9-10H2,1-2H3,(H,23,25)(H,24,26)
InChIKeyPXEWRTVNFOWHMB-UHFFFAOYSA-N
XLogP2.45
TPSA131.26 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.51
LogP ≤ 52.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of N-[3-[2-(2-hydroxyethyl)-5-methoxyanilino]quinoxalin-2-yl]-1-methylimidazole-4-sulfonamide?
The IUPAC name of N-[3-[2-(2-hydroxyethyl)-5-methoxyanilino]quinoxalin-2-yl]-1-methylimidazole-4-sulfonamide (CID 24992804) is N-[3-[2-(2-hydroxyethyl)-5-methoxyanilino]quinoxalin-2-yl]-1-methylimidazole-4-sulfonamide.
What is the SMILES notation for N-[3-[2-(2-hydroxyethyl)-5-methoxyanilino]quinoxalin-2-yl]-1-methylimidazole-4-sulfonamide?
The canonical SMILES for N-[3-[2-(2-hydroxyethyl)-5-methoxyanilino]quinoxalin-2-yl]-1-methylimidazole-4-sulfonamide is COc1ccc(CCO)c(Nc2nc3ccccc3nc2NS(=O)(=O)c2cn(C)cn2)c1.
What is the InChIKey of N-[3-[2-(2-hydroxyethyl)-5-methoxyanilino]quinoxalin-2-yl]-1-methylimidazole-4-sulfonamide?
The InChIKey is PXEWRTVNFOWHMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N6O4S/c1-27-12-19(22-13-27)32(29,30)26-21-20(23-16-5-3-4-6-17(16)24-21)25-18-11-15(31-2)8-7-14(18)9-10-28/h3-8,11-13,28H,9-10H2,1-2H3,(H,23,25)(H,24,26).
What are the key properties of N-[3-[2-(2-hydroxyethyl)-5-methoxyanilino]quinoxalin-2-yl]-1-methylimidazole-4-sulfonamide?
N-[3-[2-(2-hydroxyethyl)-5-methoxyanilino]quinoxalin-2-yl]-1-methylimidazole-4-sulfonamide has a molecular weight of 454.51 g/mol, XLogP of 2.45, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[2-(2-hydroxyethyl)-5-methoxyanilino]quinoxalin-2-yl]-1-methylimidazole-4-sulfonamide is sourced from PubChem (CID 24992804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).