N-[[3-hydroxy-5-[[3-[(1-methylimidazol-4-yl)sulfonylamino]quinoxalin-2-yl]amino]phenyl]methyl]formamide

C20H19N7O4S — CID 139456782

IUPACN-[[3-hydroxy-5-[[3-[(1-methylimidazol-4-yl)sulfonylamino]quinoxalin-2-yl]amino]phenyl]methyl]formamide
SMILESCn1cnc(S(=O)(=O)Nc2nc3ccccc3nc2Nc2cc(O)cc(CNC=O)c2)c1
InChIInChI=1S/C20H19N7O4S/c1-27-10-18(22-11-27)32(30,31)26-20-19(24-16-4-2-3-5-17(16)25-20)23-14-6-13(9-21-12-28)7-15(29)8-14/h2-8,10-12,29H,9H2,1H3,(H,21,28)(H,23,24)(H,25,26)
InChIKeyVLVZUSVBNLBAHU-UHFFFAOYSA-N
MW453.48 g/mol
LogP1.86
Rot. Bonds8

About N-[[3-hydroxy-5-[[3-[(1-methylimidazol-4-yl)sulfonylamino]quinoxalin-2-yl]amino]phenyl]methyl]formamide

N-[[3-hydroxy-5-[[3-[(1-methylimidazol-4-yl)sulfonylamino]quinoxalin-2-yl]amino]phenyl]methyl]formamide (PubChem CID 139456782) has the molecular formula C20H19N7O4S and a molecular weight of 453.48 g/mol. Its IUPAC name is N-[[3-hydroxy-5-[[3-[(1-methylimidazol-4-yl)sulfonylamino]quinoxalin-2-yl]amino]phenyl]methyl]formamide.

Molecular Properties

Compound NameN-[[3-hydroxy-5-[[3-[(1-methylimidazol-4-yl)sulfonylamino]quinoxalin-2-yl]amino]phenyl]methyl]formamide
PubChem CID139456782
Molecular FormulaC20H19N7O4S
Molecular Weight453.48 g/mol
Exact Mass453.12
IUPAC NameN-[[3-hydroxy-5-[[3-[(1-methylimidazol-4-yl)sulfonylamino]quinoxalin-2-yl]amino]phenyl]methyl]formamide
SMILESCn1cnc(S(=O)(=O)Nc2nc3ccccc3nc2Nc2cc(O)cc(CNC=O)c2)c1
InChIInChI=1S/C20H19N7O4S/c1-27-10-18(22-11-27)32(30,31)26-20-19(24-16-4-2-3-5-17(16)25-20)23-14-6-13(9-21-12-28)7-15(29)8-14/h2-8,10-12,29H,9H2,1H3,(H,21,28)(H,23,24)(H,25,26)
InChIKeyVLVZUSVBNLBAHU-UHFFFAOYSA-N
XLogP1.86
TPSA151.13 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.48
LogP ≤ 51.86
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

N-[3-[3-methoxy-5-(methoxymethyl)anilino]quinoxalin-2-yl]-1-methylimidazole-4-sulfonamide
CID 24994381
N-[3-[5-hydroxy-2-(2-methoxyethyl)anilino]quinoxalin-2-yl]-1-methylimidazole-4-sulfonamide
CID 139456871
N-[3-[2-[3-(dimethylamino)propyl]-5-hydroxyanilino]quinoxalin-2-yl]-1-methylimidazole-4-sulfonamide
CID 139456859
N-[3-(2-ethoxy-3-hydroxy-5-methoxyanilino)quinoxalin-2-yl]-1-methylimidazole-4-sulfonamide
CID 122642856
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
1-methyl-N-(4-phenylphenyl)imidazole-4-sulfonamide
CID 46897915
1-methyl-N-[2-(methylaminomethyl)phenyl]imidazole-4-sulfonamide
CID 55068374
N-(3-hydroxy-4-methylphenyl)-1-methylimidazole-4-sulfonamide
CID 64794060
N-[4-(bromomethyl)phenyl]-1-methylimidazole-4-sulfonamide
CID 114296733
N-[3-(3,5-dimethylanilino)quinoxalin-2-yl]benzenesulfonamide
CID 1325943

Frequently Asked Questions

What is the IUPAC name of N-[[3-hydroxy-5-[[3-[(1-methylimidazol-4-yl)sulfonylamino]quinoxalin-2-yl]amino]phenyl]methyl]formamide?
The IUPAC name of N-[[3-hydroxy-5-[[3-[(1-methylimidazol-4-yl)sulfonylamino]quinoxalin-2-yl]amino]phenyl]methyl]formamide (CID 139456782) is N-[[3-hydroxy-5-[[3-[(1-methylimidazol-4-yl)sulfonylamino]quinoxalin-2-yl]amino]phenyl]methyl]formamide.
What is the SMILES notation for N-[[3-hydroxy-5-[[3-[(1-methylimidazol-4-yl)sulfonylamino]quinoxalin-2-yl]amino]phenyl]methyl]formamide?
The canonical SMILES for N-[[3-hydroxy-5-[[3-[(1-methylimidazol-4-yl)sulfonylamino]quinoxalin-2-yl]amino]phenyl]methyl]formamide is Cn1cnc(S(=O)(=O)Nc2nc3ccccc3nc2Nc2cc(O)cc(CNC=O)c2)c1.
What is the InChIKey of N-[[3-hydroxy-5-[[3-[(1-methylimidazol-4-yl)sulfonylamino]quinoxalin-2-yl]amino]phenyl]methyl]formamide?
The InChIKey is VLVZUSVBNLBAHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N7O4S/c1-27-10-18(22-11-27)32(30,31)26-20-19(24-16-4-2-3-5-17(16)25-20)23-14-6-13(9-21-12-28)7-15(29)8-14/h2-8,10-12,29H,9H2,1H3,(H,21,28)(H,23,24)(H,25,26).
What are the key properties of N-[[3-hydroxy-5-[[3-[(1-methylimidazol-4-yl)sulfonylamino]quinoxalin-2-yl]amino]phenyl]methyl]formamide?
N-[[3-hydroxy-5-[[3-[(1-methylimidazol-4-yl)sulfonylamino]quinoxalin-2-yl]amino]phenyl]methyl]formamide has a molecular weight of 453.48 g/mol, XLogP of 1.86, 8 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-hydroxy-5-[[3-[(1-methylimidazol-4-yl)sulfonylamino]quinoxalin-2-yl]amino]phenyl]methyl]formamide is sourced from PubChem (CID 139456782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).