N-[3-[2-(2-hydroxyethyl)-5-methoxyanilino]quinoxalin-2-yl]-6-methyl-1-oxidopyridin-1-ium-3-sulfonamide

C23H23N5O5S — CID 24993121

IUPACN-[3-[2-(2-hydroxyethyl)-5-methoxyanilino]quinoxalin-2-yl]-6-methyl-1-oxidopyridin-1-ium-3-sulfonamide
SMILESCOc1ccc(CCO)c(Nc2nc3ccccc3nc2NS(=O)(=O)c2ccc(C)[n+]([O-])c2)c1
InChIInChI=1S/C23H23N5O5S/c1-15-7-10-18(14-28(15)30)34(31,32)27-23-22(24-19-5-3-4-6-20(19)25-23)26-21-13-17(33-2)9-8-16(21)11-12-29/h3-10,13-14,29H,11-12H2,1-2H3,(H,24,26)(H,25,27)
InChIKeyRQKRUCNWAGHUBG-UHFFFAOYSA-N
MW481.53 g/mol
LogP2.66
Rot. Bonds8

About N-[3-[2-(2-hydroxyethyl)-5-methoxyanilino]quinoxalin-2-yl]-6-methyl-1-oxidopyridin-1-ium-3-sulfonamide

N-[3-[2-(2-hydroxyethyl)-5-methoxyanilino]quinoxalin-2-yl]-6-methyl-1-oxidopyridin-1-ium-3-sulfonamide (PubChem CID 24993121) has the molecular formula C23H23N5O5S and a molecular weight of 481.53 g/mol. Its IUPAC name is N-[3-[2-(2-hydroxyethyl)-5-methoxyanilino]quinoxalin-2-yl]-6-methyl-1-oxidopyridin-1-ium-3-sulfonamide.

Molecular Properties

Compound NameN-[3-[2-(2-hydroxyethyl)-5-methoxyanilino]quinoxalin-2-yl]-6-methyl-1-oxidopyridin-1-ium-3-sulfonamide
PubChem CID24993121
Molecular FormulaC23H23N5O5S
Molecular Weight481.53 g/mol
Exact Mass481.14
IUPAC NameN-[3-[2-(2-hydroxyethyl)-5-methoxyanilino]quinoxalin-2-yl]-6-methyl-1-oxidopyridin-1-ium-3-sulfonamide
SMILESCOc1ccc(CCO)c(Nc2nc3ccccc3nc2NS(=O)(=O)c2ccc(C)[n+]([O-])c2)c1
InChIInChI=1S/C23H23N5O5S/c1-15-7-10-18(14-28(15)30)34(31,32)27-23-22(24-19-5-3-4-6-20(19)25-23)26-21-13-17(33-2)9-8-16(21)11-12-29/h3-10,13-14,29H,11-12H2,1-2H3,(H,24,26)(H,25,27)
InChIKeyRQKRUCNWAGHUBG-UHFFFAOYSA-N
XLogP2.66
TPSA140.38 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.53
LogP ≤ 52.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[3-[2-(2-hydroxyethyl)-5-methoxyanilino]quinoxalin-2-yl]-6-methyl-1-oxidopyridin-1-ium-3-sulfonamide?
The IUPAC name of N-[3-[2-(2-hydroxyethyl)-5-methoxyanilino]quinoxalin-2-yl]-6-methyl-1-oxidopyridin-1-ium-3-sulfonamide (CID 24993121) is N-[3-[2-(2-hydroxyethyl)-5-methoxyanilino]quinoxalin-2-yl]-6-methyl-1-oxidopyridin-1-ium-3-sulfonamide.
What is the SMILES notation for N-[3-[2-(2-hydroxyethyl)-5-methoxyanilino]quinoxalin-2-yl]-6-methyl-1-oxidopyridin-1-ium-3-sulfonamide?
The canonical SMILES for N-[3-[2-(2-hydroxyethyl)-5-methoxyanilino]quinoxalin-2-yl]-6-methyl-1-oxidopyridin-1-ium-3-sulfonamide is COc1ccc(CCO)c(Nc2nc3ccccc3nc2NS(=O)(=O)c2ccc(C)[n+]([O-])c2)c1.
What is the InChIKey of N-[3-[2-(2-hydroxyethyl)-5-methoxyanilino]quinoxalin-2-yl]-6-methyl-1-oxidopyridin-1-ium-3-sulfonamide?
The InChIKey is RQKRUCNWAGHUBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N5O5S/c1-15-7-10-18(14-28(15)30)34(31,32)27-23-22(24-19-5-3-4-6-20(19)25-23)26-21-13-17(33-2)9-8-16(21)11-12-29/h3-10,13-14,29H,11-12H2,1-2H3,(H,24,26)(H,25,27).
What are the key properties of N-[3-[2-(2-hydroxyethyl)-5-methoxyanilino]quinoxalin-2-yl]-6-methyl-1-oxidopyridin-1-ium-3-sulfonamide?
N-[3-[2-(2-hydroxyethyl)-5-methoxyanilino]quinoxalin-2-yl]-6-methyl-1-oxidopyridin-1-ium-3-sulfonamide has a molecular weight of 481.53 g/mol, XLogP of 2.66, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[2-(2-hydroxyethyl)-5-methoxyanilino]quinoxalin-2-yl]-6-methyl-1-oxidopyridin-1-ium-3-sulfonamide is sourced from PubChem (CID 24993121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).