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

C21H22N6O4S — CID 24994381

IUPACN-[3-[3-methoxy-5-(methoxymethyl)anilino]quinoxalin-2-yl]-1-methylimidazole-4-sulfonamide
SMILESCOCc1cc(Nc2nc3ccccc3nc2NS(=O)(=O)c2cn(C)cn2)cc(OC)c1
InChIInChI=1S/C21H22N6O4S/c1-27-11-19(22-13-27)32(28,29)26-21-20(24-17-6-4-5-7-18(17)25-21)23-15-8-14(12-30-2)9-16(10-15)31-3/h4-11,13H,12H2,1-3H3,(H,23,24)(H,25,26)
InChIKeyGGRUDJVUNQNGHF-UHFFFAOYSA-N
MW454.51 g/mol
LogP3.06
Rot. Bonds8

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

N-[3-[3-methoxy-5-(methoxymethyl)anilino]quinoxalin-2-yl]-1-methylimidazole-4-sulfonamide (PubChem CID 24994381) has the molecular formula C21H22N6O4S and a molecular weight of 454.51 g/mol. Its IUPAC name is N-[3-[3-methoxy-5-(methoxymethyl)anilino]quinoxalin-2-yl]-1-methylimidazole-4-sulfonamide.

Molecular Properties

Compound NameN-[3-[3-methoxy-5-(methoxymethyl)anilino]quinoxalin-2-yl]-1-methylimidazole-4-sulfonamide
PubChem CID24994381
Molecular FormulaC21H22N6O4S
Molecular Weight454.51 g/mol
Exact Mass454.14
IUPAC NameN-[3-[3-methoxy-5-(methoxymethyl)anilino]quinoxalin-2-yl]-1-methylimidazole-4-sulfonamide
SMILESCOCc1cc(Nc2nc3ccccc3nc2NS(=O)(=O)c2cn(C)cn2)cc(OC)c1
InChIInChI=1S/C21H22N6O4S/c1-27-11-19(22-13-27)32(28,29)26-21-20(24-17-6-4-5-7-18(17)25-21)23-15-8-14(12-30-2)9-16(10-15)31-3/h4-11,13H,12H2,1-3H3,(H,23,24)(H,25,26)
InChIKeyGGRUDJVUNQNGHF-UHFFFAOYSA-N
XLogP3.06
TPSA120.26 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.51
LogP ≤ 53.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

N-[3-(2-ethoxy-3-hydroxy-5-methoxyanilino)quinoxalin-2-yl]-1-methylimidazole-4-sulfonamide
CID 122642856
N-[[3-hydroxy-5-[[3-[(1-methylimidazol-4-yl)sulfonylamino]quinoxalin-2-yl]amino]phenyl]methyl]formamide
CID 139456782
N-[3-[3-(fluoromethyl)-5-methoxyanilino]quinoxalin-2-yl]benzenesulfonamide
CID 70906976
N-[3-[5-hydroxy-2-(2-methoxyethyl)anilino]quinoxalin-2-yl]-1-methylimidazole-4-sulfonamide
CID 139456871
N-[3-[2-[(2R)-2,3-dihydroxypropyl]-5-methoxyanilino]quinoxalin-2-yl]-1-methylimidazole-4-sulfonamide
CID 68701562
[5-methoxy-7-[[3-[(1-methylimidazol-4-yl)sulfonylamino]quinoxalin-2-yl]amino]-1-benzofuran-2-yl] N,N-dimethylcarbamate
CID 122636226
N-[3-[5-methoxy-2-(piperidin-4-ylmethyl)anilino]quinoxalin-2-yl]-1-methylimidazole-4-sulfonamide
CID 59352972
N-[3-(3,5-dimethoxyanilino)quinoxalin-2-yl]-3,4-dimethylbenzenesulfonamide
CID 1402865
N-[3-[2-[3-(dimethylamino)propyl]-5-hydroxyanilino]quinoxalin-2-yl]-1-methylimidazole-4-sulfonamide
CID 139456859
2-bromo-N-[3-[[3-(3,5-dimethoxyanilino)quinoxalin-2-yl]sulfamoyl]phenyl]acetamide
CID 59249165
N-[3-(3,5-dimethoxyanilino)quinoxalin-2-yl]-2-(propan-2-ylamino)benzenesulfonamide
CID 174548611
N-[3-[[3-(3,5-dimethoxyanilino)quinoxalin-2-yl]sulfamoyl]phenyl]-3-(3-methoxyphenyl)propanamide
CID 57448579

Frequently Asked Questions

What is the IUPAC name of N-[3-[3-methoxy-5-(methoxymethyl)anilino]quinoxalin-2-yl]-1-methylimidazole-4-sulfonamide?
The IUPAC name of N-[3-[3-methoxy-5-(methoxymethyl)anilino]quinoxalin-2-yl]-1-methylimidazole-4-sulfonamide (CID 24994381) is N-[3-[3-methoxy-5-(methoxymethyl)anilino]quinoxalin-2-yl]-1-methylimidazole-4-sulfonamide.
What is the SMILES notation for N-[3-[3-methoxy-5-(methoxymethyl)anilino]quinoxalin-2-yl]-1-methylimidazole-4-sulfonamide?
The canonical SMILES for N-[3-[3-methoxy-5-(methoxymethyl)anilino]quinoxalin-2-yl]-1-methylimidazole-4-sulfonamide is COCc1cc(Nc2nc3ccccc3nc2NS(=O)(=O)c2cn(C)cn2)cc(OC)c1.
What is the InChIKey of N-[3-[3-methoxy-5-(methoxymethyl)anilino]quinoxalin-2-yl]-1-methylimidazole-4-sulfonamide?
The InChIKey is GGRUDJVUNQNGHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N6O4S/c1-27-11-19(22-13-27)32(28,29)26-21-20(24-17-6-4-5-7-18(17)25-21)23-15-8-14(12-30-2)9-16(10-15)31-3/h4-11,13H,12H2,1-3H3,(H,23,24)(H,25,26).
What are the key properties of N-[3-[3-methoxy-5-(methoxymethyl)anilino]quinoxalin-2-yl]-1-methylimidazole-4-sulfonamide?
N-[3-[3-methoxy-5-(methoxymethyl)anilino]quinoxalin-2-yl]-1-methylimidazole-4-sulfonamide has a molecular weight of 454.51 g/mol, XLogP of 3.06, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[3-methoxy-5-(methoxymethyl)anilino]quinoxalin-2-yl]-1-methylimidazole-4-sulfonamide is sourced from PubChem (CID 24994381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).