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

C23H26N6O5S — CID 59352999

IUPAC2-(hydroxymethyl)-N-[3-[2-(3-hydroxypropyl)-5-methoxyanilino]quinoxalin-2-yl]-1-methylimidazole-4-sulfonamide
SMILESCOc1ccc(CCCO)c(Nc2nc3ccccc3nc2NS(=O)(=O)c2cn(C)c(CO)n2)c1
InChIInChI=1S/C23H26N6O5S/c1-29-13-21(27-20(29)14-31)35(32,33)28-23-22(24-17-7-3-4-8-18(17)25-23)26-19-12-16(34-2)10-9-15(19)6-5-11-30/h3-4,7-10,12-13,30-31H,5-6,11,14H2,1-2H3,(H,24,26)(H,25,28)
InChIKeyKQURKICTYNAWAN-UHFFFAOYSA-N
MW498.57 g/mol
LogP2.33
Rot. Bonds10

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

2-(hydroxymethyl)-N-[3-[2-(3-hydroxypropyl)-5-methoxyanilino]quinoxalin-2-yl]-1-methylimidazole-4-sulfonamide (PubChem CID 59352999) has the molecular formula C23H26N6O5S and a molecular weight of 498.57 g/mol. Its IUPAC name is 2-(hydroxymethyl)-N-[3-[2-(3-hydroxypropyl)-5-methoxyanilino]quinoxalin-2-yl]-1-methylimidazole-4-sulfonamide.

Molecular Properties

Compound Name2-(hydroxymethyl)-N-[3-[2-(3-hydroxypropyl)-5-methoxyanilino]quinoxalin-2-yl]-1-methylimidazole-4-sulfonamide
PubChem CID59352999
Molecular FormulaC23H26N6O5S
Molecular Weight498.57 g/mol
Exact Mass498.17
IUPAC Name2-(hydroxymethyl)-N-[3-[2-(3-hydroxypropyl)-5-methoxyanilino]quinoxalin-2-yl]-1-methylimidazole-4-sulfonamide
SMILESCOc1ccc(CCCO)c(Nc2nc3ccccc3nc2NS(=O)(=O)c2cn(C)c(CO)n2)c1
InChIInChI=1S/C23H26N6O5S/c1-29-13-21(27-20(29)14-31)35(32,33)28-23-22(24-17-7-3-4-8-18(17)25-23)26-19-12-16(34-2)10-9-15(19)6-5-11-30/h3-4,7-10,12-13,30-31H,5-6,11,14H2,1-2H3,(H,24,26)(H,25,28)
InChIKeyKQURKICTYNAWAN-UHFFFAOYSA-N
XLogP2.33
TPSA151.49 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.57
LogP ≤ 52.33
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 2-(hydroxymethyl)-N-[3-[2-(3-hydroxypropyl)-5-methoxyanilino]quinoxalin-2-yl]-1-methylimidazole-4-sulfonamide?
The IUPAC name of 2-(hydroxymethyl)-N-[3-[2-(3-hydroxypropyl)-5-methoxyanilino]quinoxalin-2-yl]-1-methylimidazole-4-sulfonamide (CID 59352999) is 2-(hydroxymethyl)-N-[3-[2-(3-hydroxypropyl)-5-methoxyanilino]quinoxalin-2-yl]-1-methylimidazole-4-sulfonamide.
What is the SMILES notation for 2-(hydroxymethyl)-N-[3-[2-(3-hydroxypropyl)-5-methoxyanilino]quinoxalin-2-yl]-1-methylimidazole-4-sulfonamide?
The canonical SMILES for 2-(hydroxymethyl)-N-[3-[2-(3-hydroxypropyl)-5-methoxyanilino]quinoxalin-2-yl]-1-methylimidazole-4-sulfonamide is COc1ccc(CCCO)c(Nc2nc3ccccc3nc2NS(=O)(=O)c2cn(C)c(CO)n2)c1.
What is the InChIKey of 2-(hydroxymethyl)-N-[3-[2-(3-hydroxypropyl)-5-methoxyanilino]quinoxalin-2-yl]-1-methylimidazole-4-sulfonamide?
The InChIKey is KQURKICTYNAWAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N6O5S/c1-29-13-21(27-20(29)14-31)35(32,33)28-23-22(24-17-7-3-4-8-18(17)25-23)26-19-12-16(34-2)10-9-15(19)6-5-11-30/h3-4,7-10,12-13,30-31H,5-6,11,14H2,1-2H3,(H,24,26)(H,25,28).
What are the key properties of 2-(hydroxymethyl)-N-[3-[2-(3-hydroxypropyl)-5-methoxyanilino]quinoxalin-2-yl]-1-methylimidazole-4-sulfonamide?
2-(hydroxymethyl)-N-[3-[2-(3-hydroxypropyl)-5-methoxyanilino]quinoxalin-2-yl]-1-methylimidazole-4-sulfonamide has a molecular weight of 498.57 g/mol, XLogP of 2.33, 10 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(hydroxymethyl)-N-[3-[2-(3-hydroxypropyl)-5-methoxyanilino]quinoxalin-2-yl]-1-methylimidazole-4-sulfonamide is sourced from PubChem (CID 59352999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).