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

C21H22N6O4S — CID 139456871

IUPACN-[3-[5-hydroxy-2-(2-methoxyethyl)anilino]quinoxalin-2-yl]-1-methylimidazole-4-sulfonamide
SMILESCOCCc1ccc(O)cc1Nc1nc2ccccc2nc1NS(=O)(=O)c1cn(C)cn1
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(28)8-7-14(18)9-10-31-2/h3-8,11-13,28H,9-10H2,1-2H3,(H,23,25)(H,24,26)
InChIKeyNNZJZSRXLWKCJV-UHFFFAOYSA-N
MW454.51 g/mol
LogP2.80
Rot. Bonds8

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

N-[3-[5-hydroxy-2-(2-methoxyethyl)anilino]quinoxalin-2-yl]-1-methylimidazole-4-sulfonamide (PubChem CID 139456871) has the molecular formula C21H22N6O4S and a molecular weight of 454.51 g/mol. Its IUPAC name is N-[3-[5-hydroxy-2-(2-methoxyethyl)anilino]quinoxalin-2-yl]-1-methylimidazole-4-sulfonamide.

Molecular Properties

Compound NameN-[3-[5-hydroxy-2-(2-methoxyethyl)anilino]quinoxalin-2-yl]-1-methylimidazole-4-sulfonamide
PubChem CID139456871
Molecular FormulaC21H22N6O4S
Molecular Weight454.51 g/mol
Exact Mass454.14
IUPAC NameN-[3-[5-hydroxy-2-(2-methoxyethyl)anilino]quinoxalin-2-yl]-1-methylimidazole-4-sulfonamide
SMILESCOCCc1ccc(O)cc1Nc1nc2ccccc2nc1NS(=O)(=O)c1cn(C)cn1
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(28)8-7-14(18)9-10-31-2/h3-8,11-13,28H,9-10H2,1-2H3,(H,23,25)(H,24,26)
InChIKeyNNZJZSRXLWKCJV-UHFFFAOYSA-N
XLogP2.80
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 ≤ 52.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Related Compounds

N-[3-[2-[3-(dimethylamino)propyl]-5-hydroxyanilino]quinoxalin-2-yl]-1-methylimidazole-4-sulfonamide
CID 139456859
N-[3-[2-[(2R)-2,3-dihydroxypropyl]-5-methoxyanilino]quinoxalin-2-yl]-1-methylimidazole-4-sulfonamide
CID 68701562
N-[3-(2-ethoxy-3-hydroxy-5-methoxyanilino)quinoxalin-2-yl]-1-methylimidazole-4-sulfonamide
CID 122642856
N-[3-[3-methoxy-5-(methoxymethyl)anilino]quinoxalin-2-yl]-1-methylimidazole-4-sulfonamide
CID 24994381
N-[3-[5-methoxy-2-(piperidin-4-ylmethyl)anilino]quinoxalin-2-yl]-1-methylimidazole-4-sulfonamide
CID 59352972
N-[[3-hydroxy-5-[[3-[(1-methylimidazol-4-yl)sulfonylamino]quinoxalin-2-yl]amino]phenyl]methyl]formamide
CID 139456782
[5-methoxy-7-[[3-[(1-methylimidazol-4-yl)sulfonylamino]quinoxalin-2-yl]amino]-1-benzofuran-2-yl] N,N-dimethylcarbamate
CID 122636226
N-[3-[2-(3-hydroxypropyl)-5-methoxyanilino]quinoxalin-2-yl]-1-methyl-2-(methylsulfanylmethyl)imidazole-4-sulfonamide
CID 143739522
2-[(dimethylamino)methyl]-N-[3-[2-(3-hydroxypropyl)-5-methoxyanilino]quinoxalin-2-yl]-1-methylimidazole-4-sulfonamide
CID 59353081
N-[3-[5-hydroxy-2-(2-methylsulfanylethyl)anilino]quinoxalin-2-yl]-3,5-dimethyl-1,2-oxazole-4-sulfonamide
CID 139457086
2-(hydroxymethyl)-N-[3-[2-(3-hydroxypropyl)-5-methoxyanilino]quinoxalin-2-yl]-1-methylimidazole-4-sulfonamide;tetrabutylazanium
CID 68701810
benzyl 4-[[3-[5-methoxy-2-(2-methoxyethyl)anilino]quinoxalin-2-yl]sulfamoyl]piperidine-1-carboxylate
CID 59353076

Frequently Asked Questions

What is the IUPAC name of N-[3-[5-hydroxy-2-(2-methoxyethyl)anilino]quinoxalin-2-yl]-1-methylimidazole-4-sulfonamide?
The IUPAC name of N-[3-[5-hydroxy-2-(2-methoxyethyl)anilino]quinoxalin-2-yl]-1-methylimidazole-4-sulfonamide (CID 139456871) is N-[3-[5-hydroxy-2-(2-methoxyethyl)anilino]quinoxalin-2-yl]-1-methylimidazole-4-sulfonamide.
What is the SMILES notation for N-[3-[5-hydroxy-2-(2-methoxyethyl)anilino]quinoxalin-2-yl]-1-methylimidazole-4-sulfonamide?
The canonical SMILES for N-[3-[5-hydroxy-2-(2-methoxyethyl)anilino]quinoxalin-2-yl]-1-methylimidazole-4-sulfonamide is COCCc1ccc(O)cc1Nc1nc2ccccc2nc1NS(=O)(=O)c1cn(C)cn1.
What is the InChIKey of N-[3-[5-hydroxy-2-(2-methoxyethyl)anilino]quinoxalin-2-yl]-1-methylimidazole-4-sulfonamide?
The InChIKey is NNZJZSRXLWKCJV-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(28)8-7-14(18)9-10-31-2/h3-8,11-13,28H,9-10H2,1-2H3,(H,23,25)(H,24,26).
What are the key properties of N-[3-[5-hydroxy-2-(2-methoxyethyl)anilino]quinoxalin-2-yl]-1-methylimidazole-4-sulfonamide?
N-[3-[5-hydroxy-2-(2-methoxyethyl)anilino]quinoxalin-2-yl]-1-methylimidazole-4-sulfonamide has a molecular weight of 454.51 g/mol, XLogP of 2.80, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[5-hydroxy-2-(2-methoxyethyl)anilino]quinoxalin-2-yl]-1-methylimidazole-4-sulfonamide is sourced from PubChem (CID 139456871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).